CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183114 (97970)

Formula C₇₀H₁₀₂O₂

MW 975.57

InChIKey VVEVMVLAURRPOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 174

Number_Heavy_Atoms 72

Number_Rings 2

Number_Bonds 175

Rotat_Bonds 35

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 13.21

logP 22.3398

PSA 34.14

MR 326.975

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.08925

PM7_Total_Energy_ev -10565.248

PM7_Electronic_Energy_ev -181601.45876

PM7_Dipole_Debye 1.004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 845.67

PM7_COSMO_Volue_cubic_ang 1485.92

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 3.7826784833538842

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E},38~{E},42~{E})-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)C

InChI 1/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3

InChI_3D 1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+

AuxInfo 1/0/N:36,37,39,41,43,45,47,46,44,42,40,38,35,1,2,49,51,53,55,57,59,58,56,54,52,50,12,61,14,63,16,65,18,67,20,69,22,70,21,68,19,66,17,64,15,62,13,60,3,4,11,48,7,24,26,28,30,32,34,33,31,29,27,25,23,10,5,6,8,9,71,72/E:(1,2)/rA:174nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;;;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;w19;w20;w21;w22;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s10s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s50;s26s49;s25s52;s28s51;s27s54;s30s53;s29s56;s32s55;s31s58;s34s57;s33s59;d8;d9;s1;s2;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;28.587,5.5147,0;8.6691,3.0093,0;32.0514,4.5156,0;12.1329,4.0102,0;32.9165,8.0159,0;15.5968,5.0112,0;32.0495,11.5156,0;19.0606,6.0121,0;28.5857,10.5147,0;22.5244,7.013,0;25.1218,9.5137,0;6.0714,1.5086,0;27.7211,5.0144,0;9.5353,2.5095,0;31.1855,4.0154,0;12.9991,3.5105,0;32.0506,7.5156,0;16.4629,4.5114,0;32.9157,11.0159,0;19.9268,5.5123,0;29.4518,10.0149,0;22.5242,8.013,0;25.988,9.014,0;6.0717,.5086,0;27.7214,4.0144,0;26.855,5.5142,0;9.5355,1.5095,0;31.1858,3.0154,0;12.9994,2.5105,0;31.1844,8.0154,0;16.4632,3.5114,0;33.7816,11.5161,0;19.927,4.5123,0;29.4521,9.0149,0;21.658,8.5128,0;25.9883,8.014,0;4.3394,1.5081,0;29.4532,5.0149,0;7.8032,2.5091,0;32.0511,5.5156,0;11.2671,3.51,0;32.9162,9.0159,0;14.7309,4.5109,0;31.1836,11.0154,0;18.1947,5.5119,0;27.7198,10.0144,0;21.6586,6.5128,0;24.256,9.0135,0;6.9373,2.0088,0;30.3194,4.5152,0;10.4012,3.0098,0;32.0509,6.5156,0;13.865,4.0107,0;32.9159,10.0159,0;17.3288,5.0116,0;30.3177,10.5152,0;20.7927,6.0126,0;26.8539,9.5142,0;23.3901,8.5133,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.2051,2.5084,0;28.5869,6.0147,0;8.669,3.5093,0;32.4845,4.2657,0;12.1328,4.5102,0;33.3496,7.766,0;15.5966,5.5112,0;32.0494,12.0156,0;19.0605,6.5121,0;28.5855,11.0147,0;22.9575,6.7632,0;25.1217,10.0137,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;28.2214,4.0146,0;27.2214,4.0143,0;27.7215,3.5144,0;26.6051,5.0811,0;27.1049,5.9473,0;26.4219,5.7641,0;9.0355,1.5094,0;10.0355,1.5097,0;9.5357,1.0095,0;31.6858,3.0155,0;30.6858,3.0153,0;31.1859,2.5154,0;12.4994,2.5103,0;13.4994,2.5106,0;12.9995,2.0105,0;31.4343,8.4485,0;30.9345,7.5823,0;30.7513,8.2653,0;15.9632,3.5113,0;16.9632,3.5115,0;16.4633,3.0114,0;33.5314,11.949,0;34.0317,11.0831,0;34.2145,11.7662,0;19.427,4.5122,0;20.427,4.5125,0;19.9272,4.0123,0;28.9521,9.0148,0;29.9521,9.0151,0;29.4522,8.5149,0;21.4081,8.0797,0;21.9079,8.9459,0;21.2249,8.7627,0;25.4883,8.0138,0;26.4883,8.0141,0;25.9884,7.514,0;4.0893,1.9411,0;4.5895,1.0752,0;29.2033,4.5818,0;29.7031,5.448,0;7.5531,2.942,0;8.0533,2.0761,0;32.5511,5.5158,0;31.5511,5.5155,0;11.0169,3.9429,0;11.5172,3.0771,0;33.4162,9.016,0;32.4162,9.0157,0;14.4808,4.9439,0;14.981,4.078,0;30.9335,11.4483,0;31.4337,10.5824,0;18.4448,5.0789,0;17.9446,5.9448,0;27.4697,10.4474,0;27.9699,9.5815,0;21.4084,6.9458,0;21.9087,6.0799,0;24.5061,8.5806,0;24.0058,9.4465,0;7.1874,1.5759,0;6.6872,2.4418,0;30.0695,4.0821,0;30.5692,4.9482,0;10.6513,2.5768,0;10.151,3.4427,0;31.5509,6.5155,0;32.5509,6.5158,0;14.1151,3.5778,0;13.6149,4.4436,0;32.4159,10.0157,0;33.4159,10.016,0;17.5789,4.5787,0;17.0787,5.4446,0;30.5678,10.0822,0;30.0676,10.9481,0;21.0428,5.5796,0;20.5425,6.4455,0;27.104,9.0813,0;26.6038,9.9472,0;23.1399,8.9462,0;23.6402,8.0803,0;

Duplicates ChEBI183114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183114.sdf

Formula	C₇₀H₁₀₂O₂
MW	975.57
InChIKey	VVEVMVLAURRPOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	174
Number_Heavy_Atoms	72
Number_Rings	2
Number_Bonds	175
Rotat_Bonds	35
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	13.21
logP	22.3398
PSA	34.14
MR	326.975
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.08925
PM7_Total_Energy_ev	-10565.248
PM7_Electronic_Energy_ev	-181601.45876
PM7_Dipole_Debye	1.004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	845.67
PM7_COSMO_Volue_cubic_ang	1485.92
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	3.7826784833538842
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E},38~{E},42~{E})-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C)C
InChI	1/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3
InChI_3D	1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+
AuxInfo	1/0/N:36,37,39,41,43,45,47,46,44,42,40,38,35,1,2,49,51,53,55,57,59,58,56,54,52,50,12,61,14,63,16,65,18,67,20,69,22,70,21,68,19,66,17,64,15,62,13,60,3,4,11,48,7,24,26,28,30,32,34,33,31,29,27,25,23,10,5,6,8,9,71,72/E:(1,2)/rA:174nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;;;;;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;w19;w20;w21;w22;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s10s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s50;s26s49;s25s52;s28s51;s27s54;s30s53;s29s56;s32s55;s31s58;s34s57;s33s59;d8;d9;s1;s2;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.2053,2.0084,0;28.587,5.5147,0;8.6691,3.0093,0;32.0514,4.5156,0;12.1329,4.0102,0;32.9165,8.0159,0;15.5968,5.0112,0;32.0495,11.5156,0;19.0606,6.0121,0;28.5857,10.5147,0;22.5244,7.013,0;25.1218,9.5137,0;6.0714,1.5086,0;27.7211,5.0144,0;9.5353,2.5095,0;31.1855,4.0154,0;12.9991,3.5105,0;32.0506,7.5156,0;16.4629,4.5114,0;32.9157,11.0159,0;19.9268,5.5123,0;29.4518,10.0149,0;22.5242,8.013,0;25.988,9.014,0;6.0717,.5086,0;27.7214,4.0144,0;26.855,5.5142,0;9.5355,1.5095,0;31.1858,3.0154,0;12.9994,2.5105,0;31.1844,8.0154,0;16.4632,3.5114,0;33.7816,11.5161,0;19.927,4.5123,0;29.4521,9.0149,0;21.658,8.5128,0;25.9883,8.014,0;4.3394,1.5081,0;29.4532,5.0149,0;7.8032,2.5091,0;32.0511,5.5156,0;11.2671,3.51,0;32.9162,9.0159,0;14.7309,4.5109,0;31.1836,11.0154,0;18.1947,5.5119,0;27.7198,10.0144,0;21.6586,6.5128,0;24.256,9.0135,0;6.9373,2.0088,0;30.3194,4.5152,0;10.4012,3.0098,0;32.0509,6.5156,0;13.865,4.0107,0;32.9159,10.0159,0;17.3288,5.0116,0;30.3177,10.5152,0;20.7927,6.0126,0;26.8539,9.5142,0;23.3901,8.5133,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;5.2051,2.5084,0;28.5869,6.0147,0;8.669,3.5093,0;32.4845,4.2657,0;12.1328,4.5102,0;33.3496,7.766,0;15.5966,5.5112,0;32.0494,12.0156,0;19.0605,6.5121,0;28.5855,11.0147,0;22.9575,6.7632,0;25.1217,10.0137,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;28.2214,4.0146,0;27.2214,4.0143,0;27.7215,3.5144,0;26.6051,5.0811,0;27.1049,5.9473,0;26.4219,5.7641,0;9.0355,1.5094,0;10.0355,1.5097,0;9.5357,1.0095,0;31.6858,3.0155,0;30.6858,3.0153,0;31.1859,2.5154,0;12.4994,2.5103,0;13.4994,2.5106,0;12.9995,2.0105,0;31.4343,8.4485,0;30.9345,7.5823,0;30.7513,8.2653,0;15.9632,3.5113,0;16.9632,3.5115,0;16.4633,3.0114,0;33.5314,11.949,0;34.0317,11.0831,0;34.2145,11.7662,0;19.427,4.5122,0;20.427,4.5125,0;19.9272,4.0123,0;28.9521,9.0148,0;29.9521,9.0151,0;29.4522,8.5149,0;21.4081,8.0797,0;21.9079,8.9459,0;21.2249,8.7627,0;25.4883,8.0138,0;26.4883,8.0141,0;25.9884,7.514,0;4.0893,1.9411,0;4.5895,1.0752,0;29.2033,4.5818,0;29.7031,5.448,0;7.5531,2.942,0;8.0533,2.0761,0;32.5511,5.5158,0;31.5511,5.5155,0;11.0169,3.9429,0;11.5172,3.0771,0;33.4162,9.016,0;32.4162,9.0157,0;14.4808,4.9439,0;14.981,4.078,0;30.9335,11.4483,0;31.4337,10.5824,0;18.4448,5.0789,0;17.9446,5.9448,0;27.4697,10.4474,0;27.9699,9.5815,0;21.4084,6.9458,0;21.9087,6.0799,0;24.5061,8.5806,0;24.0058,9.4465,0;7.1874,1.5759,0;6.6872,2.4418,0;30.0695,4.0821,0;30.5692,4.9482,0;10.6513,2.5768,0;10.151,3.4427,0;31.5509,6.5155,0;32.5509,6.5158,0;14.1151,3.5778,0;13.6149,4.4436,0;32.4159,10.0157,0;33.4159,10.016,0;17.5789,4.5787,0;17.0787,5.4446,0;30.5678,10.0822,0;30.0676,10.9481,0;21.0428,5.5796,0;20.5425,6.4455,0;27.104,9.0813,0;26.6038,9.9472,0;23.1399,8.9462,0;23.6402,8.0803,0;
Duplicates	ChEBI183114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183114.sdf