CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100577 (602)

Formula C₃₅H₃₀O₃

MW 498.62

InChIKey CJSFIPSQGMXYMP-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 9.42

logP 8.594

PSA 27.69

MR 154.749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.33519

PM7_Total_Energy_ev -5587.07357

PM7_Electronic_Energy_ev -50150.12525

PM7_Dipole_Debye 1.72432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 540.94

PM7_COSMO_Volue_cubic_ang 631.86

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.535108958614761

OPENEYE_Name 1,2-dibenzyloxy-4-[(~{E})-2-(4-benzyloxyphenyl)vinyl]benzene

SMILES c1ccc(cc1)COc2ccc(cc2)C=Cc3ccc(c(c3)OCc4ccccc4)OCc5ccccc5

Canonical_SMILES c1ccc(cc1)COc1cc(/C=C/c2ccc(cc2)OCc2ccccc2)ccc1OCc1ccccc1

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

InChI_3D 1S/C35H30O3/c1-4-10-30(11-5-1)25-36-33-21-18-28(19-22-33)16-17-29-20-23-34(37-26-31-12-6-2-7-13-31)35(24-29)38-27-32-14-8-3-9-15-32/h1-24H,25-27H2/b17-16+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,18,31,32,10,11,12,19,20,21,22,33,34,35,23,24,25,26,27,28,29,30,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;s4;d5;s6;d7;s8;d9;d10;s11;d12;;s10d11;s12d22;d13s14;d15s16;d17s18;s19d20;s21;s22d29;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:;6.9219,13.0322,0;10.42,9.0245,0;-.8675,.4975,0;.8675,.4975,0;7.7916,12.5386,0;6.0566,12.5309,0;10.4244,8.0244,0;9.5547,9.5257,0;2.61,4.5156,0;1.7425,6.0181,0;4.3406,8.5156,0;-.8675,1.5027,0;.8675,1.5027,0;7.796,11.5334,0;6.061,11.5257,0;9.5546,7.5206,0;8.6849,9.0219,0;1.7395,4.013,0;.872,5.5155,0;5.2045,9.0194,0;5.2104,7.0143,0;2.6071,5.5156,0;4.3391,7.5156,0;0,2.0104,0;6.9307,11.0219,0;8.6804,8.0167,0;.866,4.5104,0;6.0757,8.5181,0;6.0831,7.513,0;3.4731,6.0156,0;3.4731,7.0156,0;0,3.0104,0;6.9351,10.0219,0;7.8151,7.5155,0;0,4.0104,0;6.9395,9.0219,0;6.9498,7.0142,0;0,-.5,0;6.9197,13.5322,0;10.8527,9.2751,0;-1.3001,.2469,0;1.3001,.2469,0;8.2231,12.7911,0;5.6228,12.7797,0;10.8581,7.7757,0;9.5547,10.0257,0;3.0434,4.2662,0;1.7432,6.5181,0;3.9072,8.765,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.2308,11.2866,0;5.6283,11.2751,0;9.5568,7.0206,0;8.2523,9.2725,0;1.7409,3.513,0;.4397,5.7668,0;5.203,9.5194,0;5.2096,6.5143,0;3.9061,5.7656,0;3.0401,7.2656,0;-.5,3.0104,0;.5,3.0104,0;7.4351,10.0241,0;6.4351,10.0197,0;8.0658,7.0828,0;7.5645,7.9481,0;

Duplicates CHEMBL100577

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100577.sdf

Formula	C₃₅H₃₀O₃
MW	498.62
InChIKey	CJSFIPSQGMXYMP-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	9.42
logP	8.594
PSA	27.69
MR	154.749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.33519
PM7_Total_Energy_ev	-5587.07357
PM7_Electronic_Energy_ev	-50150.12525
PM7_Dipole_Debye	1.72432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	540.94
PM7_COSMO_Volue_cubic_ang	631.86
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.535108958614761
OPENEYE_Name	1,2-dibenzyloxy-4-[(~{E})-2-(4-benzyloxyphenyl)vinyl]benzene
SMILES	c1ccc(cc1)COc2ccc(cc2)C=Cc3ccc(c(c3)OCc4ccccc4)OCc5ccccc5
Canonical_SMILES	c1ccc(cc1)COc1cc(/C=C/c2ccc(cc2)OCc2ccccc2)ccc1OCc1ccccc1
InChI	1/C35H30O3/c1-4-10-30(11-5-1)25-36-33-21-18-28(19-22-33)16-17-29-20-23-34(37-26-31-12-6-2-7-13-31)35(24-29)38-27-32-14-8-3-9-15-32/h1-24H,25-27H2
InChI_3D	1S/C35H30O3/c1-4-10-30(11-5-1)25-36-33-21-18-28(19-22-33)16-17-29-20-23-34(37-26-31-12-6-2-7-13-31)35(24-29)38-27-32-14-8-3-9-15-32/h1-24H,25-27H2/b17-16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,18,31,32,10,11,12,19,20,21,22,33,34,35,23,24,25,26,27,28,29,30,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;s4;d5;s6;d7;s8;d9;d10;s11;d12;;s10d11;s12d22;d13s14;d15s16;d17s18;s19d20;s21;s22d29;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:;6.9219,13.0322,0;10.42,9.0245,0;-.8675,.4975,0;.8675,.4975,0;7.7916,12.5386,0;6.0566,12.5309,0;10.4244,8.0244,0;9.5547,9.5257,0;2.61,4.5156,0;1.7425,6.0181,0;4.3406,8.5156,0;-.8675,1.5027,0;.8675,1.5027,0;7.796,11.5334,0;6.061,11.5257,0;9.5546,7.5206,0;8.6849,9.0219,0;1.7395,4.013,0;.872,5.5155,0;5.2045,9.0194,0;5.2104,7.0143,0;2.6071,5.5156,0;4.3391,7.5156,0;0,2.0104,0;6.9307,11.0219,0;8.6804,8.0167,0;.866,4.5104,0;6.0757,8.5181,0;6.0831,7.513,0;3.4731,6.0156,0;3.4731,7.0156,0;0,3.0104,0;6.9351,10.0219,0;7.8151,7.5155,0;0,4.0104,0;6.9395,9.0219,0;6.9498,7.0142,0;0,-.5,0;6.9197,13.5322,0;10.8527,9.2751,0;-1.3001,.2469,0;1.3001,.2469,0;8.2231,12.7911,0;5.6228,12.7797,0;10.8581,7.7757,0;9.5547,10.0257,0;3.0434,4.2662,0;1.7432,6.5181,0;3.9072,8.765,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.2308,11.2866,0;5.6283,11.2751,0;9.5568,7.0206,0;8.2523,9.2725,0;1.7409,3.513,0;.4397,5.7668,0;5.203,9.5194,0;5.2096,6.5143,0;3.9061,5.7656,0;3.0401,7.2656,0;-.5,3.0104,0;.5,3.0104,0;7.4351,10.0241,0;6.4351,10.0197,0;8.0658,7.0828,0;7.5645,7.9481,0;
Duplicates	CHEMBL100577
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100577.sdf