CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44027 (13315)

Formula C₅₁H₇₂O₂

MW 717.13

InChIKey LXKDFTDVRVLXFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 126

Rotat_Bonds 23

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 9.39

logP 15.8239

PSA 34.14

MR 237.538

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.90801

PM7_Total_Energy_ev -7826.58073

PM7_Electronic_Energy_ev -110716.24709

PM7_Dipole_Debye 2.59888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 660.42

PM7_COSMO_Volue_cubic_ang 1097.45

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.598512009607686

OPENEYE_Name 2-methyl-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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)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(/CCC=C(C)C)C)C)C

InChI 1/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3

InChI_3D 1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+

AuxInfo 1/0/N:29,30,32,34,36,35,33,31,28,27,1,2,38,40,42,44,43,41,39,12,46,14,48,16,50,18,51,17,49,15,47,13,45,3,4,11,37,20,22,24,26,25,23,21,19,9,10,5,6,7,8,52,53/E:(1,2)/rA:125nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;s9;s19;s20;s20;s21;s22;s23;s24;s25;s26;s10s11;s12;s13;s14;s15;s16;s17;s18;s19s39;s22s38;s21s41;s24s40;s23s43;s26s42;s25s44;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;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;s38;s38;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;/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;27.7192,12.0144,0;8.6691,3.0093,0;24.2554,11.0135,0;11.2665,5.51,0;20.7916,10.0126,0;14.7303,6.5109,0;17.3277,9.0116,0;6.0714,1.5086,0;28.5854,11.5147,0;8.6688,4.0093,0;25.1216,10.5137,0;12.1327,5.0102,0;21.6577,9.5128,0;14.7301,7.5109,0;18.1939,8.5119,0;4.3408,-.4979,0;6.0717,.5086,0;29.4513,12.0149,0;28.5857,10.5147,0;7.8027,4.5091,0;25.1218,9.5137,0;12.1329,4.0102,0;21.658,8.5128,0;13.8639,8.0107,0;18.1942,7.5119,0;4.3394,1.5081,0;26.8534,11.5142,0;7.8032,2.5091,0;23.3895,10.5133,0;10.4006,5.0098,0;19.9257,9.5123,0;13.8645,6.0107,0;16.4619,8.5114,0;6.9373,2.0088,0;25.9875,11.014,0;9.5347,4.5095,0;22.5236,10.013,0;12.9986,5.5105,0;19.0598,9.0121,0;15.596,8.0112,0;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;27.7191,12.5144,0;9.1022,2.7594,0;24.2553,11.5135,0;11.2664,6.01,0;20.7914,10.5126,0;15.1634,6.2611,0;17.3276,9.5116,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;29.2012,12.4479,0;29.7014,11.582,0;29.8842,12.265,0;29.0857,10.5148,0;28.0857,10.5145,0;28.5858,10.0147,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;24.6218,9.5136,0;25.6218,9.5139,0;25.122,9.0137,0;11.6329,4.0101,0;12.6329,4.0104,0;12.1331,3.5102,0;21.158,8.5127,0;22.158,8.5129,0;21.6581,8.0128,0;13.614,7.5776,0;14.1138,8.4438,0;13.4308,8.2606,0;17.6942,7.5117,0;18.6942,7.512,0;18.1943,7.0119,0;4.5895,1.0752,0;4.0893,1.9411,0;26.6032,11.9472,0;27.1035,11.0813,0;7.5531,2.942,0;8.0533,2.0761,0;23.1394,10.9462,0;23.6396,10.0803,0;10.6507,4.5768,0;10.1505,5.4427,0;19.6756,9.9453,0;20.1758,9.0794,0;14.1146,5.5778,0;13.6143,6.4436,0;16.712,8.0785,0;16.2117,8.9443,0;7.1874,1.5759,0;6.6872,2.4418,0;26.2376,10.581,0;25.7373,11.4469,0;9.2846,4.9425,0;9.7848,4.0766,0;22.7737,9.5801,0;22.2735,10.446,0;13.2487,5.0775,0;12.7484,5.9434,0;19.3099,8.5792,0;18.8097,9.445,0;15.3458,8.4441,0;15.8461,7.5782,0;

Duplicates ChEBI44027

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44027.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44027.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44027.sdf

Formula	C₅₁H₇₂O₂
MW	717.13
InChIKey	LXKDFTDVRVLXFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	126
Rotat_Bonds	23
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	9.39
logP	15.8239
PSA	34.14
MR	237.538
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.90801
PM7_Total_Energy_ev	-7826.58073
PM7_Electronic_Energy_ev	-110716.24709
PM7_Dipole_Debye	2.59888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	660.42
PM7_COSMO_Volue_cubic_ang	1097.45
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.598512009607686
OPENEYE_Name	2-methyl-3-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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)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(/CCC=C(C)C)C)C)C
InChI	1/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3
InChI_3D	1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+
AuxInfo	1/0/N:29,30,32,34,36,35,33,31,28,27,1,2,38,40,42,44,43,41,39,12,46,14,48,16,50,18,51,17,49,15,47,13,45,3,4,11,37,20,22,24,26,25,23,21,19,9,10,5,6,7,8,52,53/E:(1,2)/rA:125nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;;;;;;;;w11;d12;w13;w14;w15;w16;w17;w18;s9;s19;s20;s20;s21;s22;s23;s24;s25;s26;s10s11;s12;s13;s14;s15;s16;s17;s18;s19s39;s22s38;s21s41;s24s40;s23s43;s26s42;s25s44;d7;d8;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;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;s38;s38;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;/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;27.7192,12.0144,0;8.6691,3.0093,0;24.2554,11.0135,0;11.2665,5.51,0;20.7916,10.0126,0;14.7303,6.5109,0;17.3277,9.0116,0;6.0714,1.5086,0;28.5854,11.5147,0;8.6688,4.0093,0;25.1216,10.5137,0;12.1327,5.0102,0;21.6577,9.5128,0;14.7301,7.5109,0;18.1939,8.5119,0;4.3408,-.4979,0;6.0717,.5086,0;29.4513,12.0149,0;28.5857,10.5147,0;7.8027,4.5091,0;25.1218,9.5137,0;12.1329,4.0102,0;21.658,8.5128,0;13.8639,8.0107,0;18.1942,7.5119,0;4.3394,1.5081,0;26.8534,11.5142,0;7.8032,2.5091,0;23.3895,10.5133,0;10.4006,5.0098,0;19.9257,9.5123,0;13.8645,6.0107,0;16.4619,8.5114,0;6.9373,2.0088,0;25.9875,11.014,0;9.5347,4.5095,0;22.5236,10.013,0;12.9986,5.5105,0;19.0598,9.0121,0;15.596,8.0112,0;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;27.7191,12.5144,0;9.1022,2.7594,0;24.2553,11.5135,0;11.2664,6.01,0;20.7914,10.5126,0;15.1634,6.2611,0;17.3276,9.5116,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;5.5717,.5085,0;6.5717,.5087,0;6.0718,.0086,0;29.2012,12.4479,0;29.7014,11.582,0;29.8842,12.265,0;29.0857,10.5148,0;28.0857,10.5145,0;28.5858,10.0147,0;7.5528,4.076,0;8.0526,4.9421,0;7.3696,4.759,0;24.6218,9.5136,0;25.6218,9.5139,0;25.122,9.0137,0;11.6329,4.0101,0;12.6329,4.0104,0;12.1331,3.5102,0;21.158,8.5127,0;22.158,8.5129,0;21.6581,8.0128,0;13.614,7.5776,0;14.1138,8.4438,0;13.4308,8.2606,0;17.6942,7.5117,0;18.6942,7.512,0;18.1943,7.0119,0;4.5895,1.0752,0;4.0893,1.9411,0;26.6032,11.9472,0;27.1035,11.0813,0;7.5531,2.942,0;8.0533,2.0761,0;23.1394,10.9462,0;23.6396,10.0803,0;10.6507,4.5768,0;10.1505,5.4427,0;19.6756,9.9453,0;20.1758,9.0794,0;14.1146,5.5778,0;13.6143,6.4436,0;16.712,8.0785,0;16.2117,8.9443,0;7.1874,1.5759,0;6.6872,2.4418,0;26.2376,10.581,0;25.7373,11.4469,0;9.2846,4.9425,0;9.7848,4.0766,0;22.7737,9.5801,0;22.2735,10.446,0;13.2487,5.0775,0;12.7484,5.9434,0;19.3099,8.5792,0;18.8097,9.445,0;15.3458,8.4441,0;15.8461,7.5782,0;
Duplicates	ChEBI44027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44027.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44027.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44027.sdf