CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44147 (13333)

Formula C₅₆H₈₀O₂

MW 785.25

InChIKey WCRXHNIUHQUASO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 139

Rotat_Bonds 26

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 10.36

logP 17.5504

PSA 34.14

MR 261.099

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.06969

PM7_Total_Energy_ev -8548.64461

PM7_Electronic_Energy_ev -130079.40521

PM7_Dipole_Debye 0.55601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 712.18

PM7_COSMO_Volue_cubic_ang 1211.28

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -5.1975

PM7_Electronigativity_ev 5.1975

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 3.748301130845012

OPENEYE_Name 2-methyl-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]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)C)C

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

InChI 1/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3

InChI_3D 1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+

AuxInfo 1/0/N:31,32,34,36,38,39,37,35,33,30,29,1,2,41,43,45,47,48,46,44,42,12,50,14,52,16,54,18,56,19,55,17,53,15,51,13,49,3,4,11,40,21,23,25,27,28,26,24,22,20,9,10,5,6,7,8,57,58/E:(1,2)/rA:138nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;w19;s9;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s10s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s42;s23s41;s22s44;s25s43;s24s46;s27s45;s26s48;s28s47;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2053,2.0084,0;31.1831,13.0154,0;8.6691,3.0093,0;27.7192,12.0144,0;11.2665,5.51,0;24.2554,11.0135,0;14.7303,6.5109,0;20.7916,10.0126,0;18.1942,7.5119,0;6.0714,1.5086,0;32.0492,12.5156,0;8.6688,4.0093,0;28.5854,11.5147,0;12.1327,5.0102,0;25.1216,10.5137,0;15.5965,6.0112,0;21.6577,9.5128,0;18.1939,8.5119,0;4.3408,-.4979,0;6.0717,.5086,0;32.9151,13.0158,0;32.0495,11.5156,0;7.8027,4.5091,0;28.5857,10.5147,0;12.1329,4.0102,0;25.1218,9.5137,0;15.5968,5.0112,0;21.658,8.5128,0;17.3277,9.0116,0;4.3394,1.5081,0;30.3172,12.5151,0;7.8032,2.5091,0;26.8533,11.5142,0;10.4006,5.0098,0;23.3895,10.5133,0;13.8645,6.0107,0;19.9257,9.5123,0;17.3283,7.0116,0;6.9373,2.0088,0;29.4513,12.0149,0;9.5347,4.5095,0;25.9875,11.014,0;12.9986,5.5105,0;22.5236,10.013,0;16.4624,6.5114,0;19.0598,9.0121,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.2051,2.5084,0;31.1829,13.5154,0;9.1022,2.7594,0;27.7191,12.5144,0;11.2664,6.01,0;24.2553,11.5135,0;14.7302,7.0109,0;20.7914,10.5126,0;18.6273,7.262,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;32.665,13.4488,0;33.1652,12.5829,0;33.3481,13.266,0;32.5495,11.5157,0;31.5495,11.5155,0;32.0496,11.0156,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;28.0857,10.5145,0;29.0857,10.5148,0;28.5858,10.0147,0;11.6329,4.0101,0;12.6329,4.0104,0;12.1331,3.5102,0;24.6218,9.5136,0;25.6218,9.5139,0;25.122,9.0137,0;15.0968,5.011,0;16.0968,5.0113,0;15.5969,4.5112,0;21.158,8.5127,0;22.158,8.5129,0;21.6581,8.0128,0;17.0779,8.5786,0;17.5776,9.4447,0;16.8947,9.2615,0;4.5895,1.0752,0;4.0893,1.9411,0;30.0671,12.9481,0;30.5673,12.0822,0;7.5531,2.942,0;8.0533,2.0761,0;26.6032,11.9472,0;27.1035,11.0813,0;10.6507,4.5768,0;10.1505,5.4427,0;23.1394,10.9462,0;23.6396,10.0803,0;14.1146,5.5778,0;13.6143,6.4436,0;20.1758,9.0794,0;19.6756,9.9453,0;17.0782,7.4446,0;17.5784,6.5787,0;7.1874,1.5759,0;6.6872,2.4418,0;29.7014,11.582,0;29.2012,12.4479,0;9.2846,4.9425,0;9.7848,4.0766,0;26.2376,10.581,0;25.7373,11.4469,0;13.2487,5.0775,0;12.7484,5.9434,0;22.7737,9.5801,0;22.2735,10.446,0;16.7125,6.0785,0;16.2123,6.9443,0;18.8097,9.445,0;19.3099,8.5792,0;

Duplicates ChEBI44147

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44147.sdf

Formula	C₅₆H₈₀O₂
MW	785.25
InChIKey	WCRXHNIUHQUASO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	139
Rotat_Bonds	26
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	10.36
logP	17.5504
PSA	34.14
MR	261.099
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.06969
PM7_Total_Energy_ev	-8548.64461
PM7_Electronic_Energy_ev	-130079.40521
PM7_Dipole_Debye	0.55601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	712.18
PM7_COSMO_Volue_cubic_ang	1211.28
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-5.1975
PM7_Electronigativity_ev	5.1975
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	3.748301130845012
OPENEYE_Name	2-methyl-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]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)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C
InChI	1/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3
InChI_3D	1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
AuxInfo	1/0/N:31,32,34,36,38,39,37,35,33,30,29,1,2,41,43,45,47,48,46,44,42,12,50,14,52,16,54,18,56,19,55,17,53,15,51,13,49,3,4,11,40,21,23,25,27,28,26,24,22,20,9,10,5,6,7,8,57,58/E:(1,2)/rA:138nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;w19;s9;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s10s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s42;s23s41;s22s44;s25s43;s24s46;s27s45;s26s48;s28s47;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2053,2.0084,0;31.1831,13.0154,0;8.6691,3.0093,0;27.7192,12.0144,0;11.2665,5.51,0;24.2554,11.0135,0;14.7303,6.5109,0;20.7916,10.0126,0;18.1942,7.5119,0;6.0714,1.5086,0;32.0492,12.5156,0;8.6688,4.0093,0;28.5854,11.5147,0;12.1327,5.0102,0;25.1216,10.5137,0;15.5965,6.0112,0;21.6577,9.5128,0;18.1939,8.5119,0;4.3408,-.4979,0;6.0717,.5086,0;32.9151,13.0158,0;32.0495,11.5156,0;7.8027,4.5091,0;28.5857,10.5147,0;12.1329,4.0102,0;25.1218,9.5137,0;15.5968,5.0112,0;21.658,8.5128,0;17.3277,9.0116,0;4.3394,1.5081,0;30.3172,12.5151,0;7.8032,2.5091,0;26.8533,11.5142,0;10.4006,5.0098,0;23.3895,10.5133,0;13.8645,6.0107,0;19.9257,9.5123,0;17.3283,7.0116,0;6.9373,2.0088,0;29.4513,12.0149,0;9.5347,4.5095,0;25.9875,11.014,0;12.9986,5.5105,0;22.5236,10.013,0;16.4624,6.5114,0;19.0598,9.0121,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.2051,2.5084,0;31.1829,13.5154,0;9.1022,2.7594,0;27.7191,12.5144,0;11.2664,6.01,0;24.2553,11.5135,0;14.7302,7.0109,0;20.7914,10.5126,0;18.6273,7.262,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;32.665,13.4488,0;33.1652,12.5829,0;33.3481,13.266,0;32.5495,11.5157,0;31.5495,11.5155,0;32.0496,11.0156,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;28.0857,10.5145,0;29.0857,10.5148,0;28.5858,10.0147,0;11.6329,4.0101,0;12.6329,4.0104,0;12.1331,3.5102,0;24.6218,9.5136,0;25.6218,9.5139,0;25.122,9.0137,0;15.0968,5.011,0;16.0968,5.0113,0;15.5969,4.5112,0;21.158,8.5127,0;22.158,8.5129,0;21.6581,8.0128,0;17.0779,8.5786,0;17.5776,9.4447,0;16.8947,9.2615,0;4.5895,1.0752,0;4.0893,1.9411,0;30.0671,12.9481,0;30.5673,12.0822,0;7.5531,2.942,0;8.0533,2.0761,0;26.6032,11.9472,0;27.1035,11.0813,0;10.6507,4.5768,0;10.1505,5.4427,0;23.1394,10.9462,0;23.6396,10.0803,0;14.1146,5.5778,0;13.6143,6.4436,0;20.1758,9.0794,0;19.6756,9.9453,0;17.0782,7.4446,0;17.5784,6.5787,0;7.1874,1.5759,0;6.6872,2.4418,0;29.7014,11.582,0;29.2012,12.4479,0;9.2846,4.9425,0;9.7848,4.0766,0;26.2376,10.581,0;25.7373,11.4469,0;13.2487,5.0775,0;12.7484,5.9434,0;22.7737,9.5801,0;22.2735,10.446,0;16.7125,6.0785,0;16.2123,6.9443,0;18.8097,9.445,0;19.3099,8.5792,0;
Duplicates	ChEBI44147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44147.sdf