CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100650 (698)

Formula C₃₅H₃₀O₃

MW 498.62

InChIKey KDJJEOIYHAYBMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.2

logP 8.594

PSA 27.69

MR 154.749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.68665

PM7_Total_Energy_ev -5587.32882

PM7_Electronic_Energy_ev -48787.45447

PM7_Dipole_Debye 1.3603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 570.65

PM7_COSMO_Volue_cubic_ang 629.29

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.5326669379144064

OPENEYE_Name 1,3-dibenzyloxy-5-[(~{E})-2-(3-benzyloxyphenyl)vinyl]benzene

SMILES c1ccc(cc1)COc2cccc(c2)C=Cc3cc(cc(c3)OCc4ccccc4)OCc5ccccc5

Canonical_SMILES c1ccc(cc1)COc1cccc(c1)/C=C/c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1

InChI 1/C35H30O3/c1-4-11-29(12-5-1)25-36-33-18-10-17-28(21-33)19-20-32-22-34(37-26-30-13-6-2-7-14-30)24-35(23-32)38-27-31-15-8-3-9-16-31/h1-24H,25-27H2

InChI_3D 1S/C35H30O3/c1-4-11-29(12-5-1)25-36-33-18-10-17-28(21-33)19-20-32-22-34(37-26-30-13-6-2-7-14-30)24-35(23-32)38-27-31-15-8-3-9-16-31/h1-24H,25-27H2/b20-19+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,13,14,15,16,17,11,18,31,32,19,20,21,22,33,34,35,23,25,26,27,24,28,29,30,36,37,38/E:(2,3)(4,5)(6,7,8,9)(11,12)(13,14,15,16)(22,23)(26,27)(30,31)(34,35)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;;;;;s11d19;d20s21;d12s13;d14s15;d16s17;d18s19;s20d22;d21s22;s23;s24w31;s25;s26;s27;s28s33;s29s34;s30s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s31;s32;s33;s33;s34;s34;s35;s35;/rC:;2.6376,14.526,0;-4.3355,8.537,0;-.8675,.4975,0;.8675,.4975,0;3.5029,14.0247,0;1.7679,14.0323,0;-4.3355,9.5371,0;-3.4723,8.032,0;2.61,4.5156,0;2.6071,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;3.4985,13.0195,0;1.7636,13.0271,0;-3.4635,10.0372,0;-2.6004,8.5321,0;1.7395,4.013,0;.872,5.5155,0;1.7461,9.0194,0;.011,9.0245,0;.8829,10.5245,0;1.7425,6.0181,0;.8801,8.5194,0;0,2.0104,0;2.6288,12.5156,0;-2.5915,9.5372,0;.866,4.5104,0;1.7519,10.0194,0;.008,10.0296,0;1.7439,7.0181,0;.8786,7.5194,0;0,3.0104,0;2.6245,11.5156,0;-1.724,10.0347,0;0,4.0104,0;2.6201,10.5156,0;-.8566,10.5322,0;0,-.5,0;2.6398,15.026,0;-4.7692,8.2883,0;-1.3001,.2469,0;1.3001,.2469,0;3.9367,14.2735,0;1.3364,14.2848,0;-4.7681,9.7877,0;-3.4745,7.532,0;3.0434,4.2662,0;3.0401,5.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9312,12.7689,0;1.3287,12.7803,0;-3.4635,10.5372,0;-2.1688,8.2796,0;1.7409,3.513,0;.4397,5.7668,0;2.1784,8.7681,0;-.422,8.7745,0;.8858,11.0245,0;2.1773,7.2675,0;.4453,7.27,0;-.5,3.0104,0;.5,3.0104,0;3.1245,11.5135,0;2.1245,11.5178,0;-1.9728,10.4684,0;-1.4753,9.6009,0;

Duplicates CHEMBL100650

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100650.sdf

Formula	C₃₅H₃₀O₃
MW	498.62
InChIKey	KDJJEOIYHAYBMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.2
logP	8.594
PSA	27.69
MR	154.749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.68665
PM7_Total_Energy_ev	-5587.32882
PM7_Electronic_Energy_ev	-48787.45447
PM7_Dipole_Debye	1.3603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	570.65
PM7_COSMO_Volue_cubic_ang	629.29
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.5326669379144064
OPENEYE_Name	1,3-dibenzyloxy-5-[(~{E})-2-(3-benzyloxyphenyl)vinyl]benzene
SMILES	c1ccc(cc1)COc2cccc(c2)C=Cc3cc(cc(c3)OCc4ccccc4)OCc5ccccc5
Canonical_SMILES	c1ccc(cc1)COc1cccc(c1)/C=C/c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
InChI	1/C35H30O3/c1-4-11-29(12-5-1)25-36-33-18-10-17-28(21-33)19-20-32-22-34(37-26-30-13-6-2-7-14-30)24-35(23-32)38-27-31-15-8-3-9-16-31/h1-24H,25-27H2
InChI_3D	1S/C35H30O3/c1-4-11-29(12-5-1)25-36-33-18-10-17-28(21-33)19-20-32-22-34(37-26-30-13-6-2-7-14-30)24-35(23-32)38-27-31-15-8-3-9-16-31/h1-24H,25-27H2/b20-19+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,13,14,15,16,17,11,18,31,32,19,20,21,22,33,34,35,23,25,26,27,24,28,29,30,36,37,38/E:(2,3)(4,5)(6,7,8,9)(11,12)(13,14,15,16)(22,23)(26,27)(30,31)(34,35)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;;;;;s11d19;d20s21;d12s13;d14s15;d16s17;d18s19;s20d22;d21s22;s23;s24w31;s25;s26;s27;s28s33;s29s34;s30s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s31;s32;s33;s33;s34;s34;s35;s35;/rC:;2.6376,14.526,0;-4.3355,8.537,0;-.8675,.4975,0;.8675,.4975,0;3.5029,14.0247,0;1.7679,14.0323,0;-4.3355,9.5371,0;-3.4723,8.032,0;2.61,4.5156,0;2.6071,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;3.4985,13.0195,0;1.7636,13.0271,0;-3.4635,10.0372,0;-2.6004,8.5321,0;1.7395,4.013,0;.872,5.5155,0;1.7461,9.0194,0;.011,9.0245,0;.8829,10.5245,0;1.7425,6.0181,0;.8801,8.5194,0;0,2.0104,0;2.6288,12.5156,0;-2.5915,9.5372,0;.866,4.5104,0;1.7519,10.0194,0;.008,10.0296,0;1.7439,7.0181,0;.8786,7.5194,0;0,3.0104,0;2.6245,11.5156,0;-1.724,10.0347,0;0,4.0104,0;2.6201,10.5156,0;-.8566,10.5322,0;0,-.5,0;2.6398,15.026,0;-4.7692,8.2883,0;-1.3001,.2469,0;1.3001,.2469,0;3.9367,14.2735,0;1.3364,14.2848,0;-4.7681,9.7877,0;-3.4745,7.532,0;3.0434,4.2662,0;3.0401,5.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9312,12.7689,0;1.3287,12.7803,0;-3.4635,10.5372,0;-2.1688,8.2796,0;1.7409,3.513,0;.4397,5.7668,0;2.1784,8.7681,0;-.422,8.7745,0;.8858,11.0245,0;2.1773,7.2675,0;.4453,7.27,0;-.5,3.0104,0;.5,3.0104,0;3.1245,11.5135,0;2.1245,11.5178,0;-1.9728,10.4684,0;-1.4753,9.6009,0;
Duplicates	CHEMBL100650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100650.sdf