CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100553 (573)

Formula C₃₅H₃₀O₃

MW 498.62

InChIKey DNTQLVRXOUFTAQ-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 23.55616

PM7_Total_Energy_ev -5587.33662

PM7_Electronic_Energy_ev -48370.96938

PM7_Dipole_Debye 2.01556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 570.89

PM7_COSMO_Volue_cubic_ang 630.27

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.4030313028764807

OPENEYE_Name 1,3-dibenzyloxy-5-[(~{E})-2-(4-benzyloxyphenyl)vinyl]benzene

SMILES c1ccc(cc1)COc2ccc(cc2)C=Cc3cc(cc(c3)OCc4ccccc4)OCc5ccccc5

Canonical_SMILES c1ccc(cc1)COc1ccc(cc1)/C=C/c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,31,32,10,11,18,19,20,21,22,33,34,35,23,25,26,27,24,28,29,30,36,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(26,27)(30,31)(34,35)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;s4;d5;s6;d7;s8;d9;d10;s11;;;;s10d11;d20s21;d12s13;d14s15;d16s17;s18d19;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:;10.4176,9.0057,0;1.7401,12.0375,0;-.8675,.4975,0;.8675,.4975,0;10.4176,8.0057,0;9.5545,9.5107,0;2.6054,12.5388,0;1.7357,11.0375,0;2.61,4.5156,0;1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;9.5456,7.5056,0;8.6825,9.0106,0;3.4752,12.0349,0;2.6055,10.5336,0;1.7395,4.013,0;.872,5.5155,0;5.2059,7.0168,0;4.3406,8.5208,0;6.0756,8.5183,0;2.6071,5.5156,0;4.3391,7.5156,0;0,2.0104,0;8.6736,8.0055,0;3.4797,11.0298,0;.866,4.5104,0;6.0741,7.5131,0;5.2088,9.0272,0;3.4731,6.0156,0;3.4731,7.0156,0;0,3.0104,0;7.8062,7.5081,0;4.345,10.5285,0;0,4.0104,0;6.9387,7.0106,0;5.2103,10.0272,0;0,-.5,0;10.8514,9.2544,0;1.3074,12.2881,0;-1.3001,.2469,0;1.3001,.2469,0;10.8503,7.755,0;9.5567,10.0107,0;2.6054,13.0388,0;1.302,10.7887,0;3.0434,4.2662,0;1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.5457,7.0056,0;8.251,9.2632,0;3.9078,12.2855,0;2.6033,10.0336,0;1.7409,3.513,0;.4397,5.7668,0;5.2052,6.5168,0;3.9072,8.7702,0;6.5097,8.7664,0;3.9061,5.7656,0;3.0401,7.2656,0;-.5,3.0104,0;.5,3.0104,0;8.0549,7.0743,0;7.5574,7.9418,0;4.5956,10.9611,0;4.0944,10.0958,0;

Duplicates CHEMBL100553

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100553.sdf

Formula	C₃₅H₃₀O₃
MW	498.62
InChIKey	DNTQLVRXOUFTAQ-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	23.55616
PM7_Total_Energy_ev	-5587.33662
PM7_Electronic_Energy_ev	-48370.96938
PM7_Dipole_Debye	2.01556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	570.89
PM7_COSMO_Volue_cubic_ang	630.27
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.4030313028764807
OPENEYE_Name	1,3-dibenzyloxy-5-[(~{E})-2-(4-benzyloxyphenyl)vinyl]benzene
SMILES	c1ccc(cc1)COc2ccc(cc2)C=Cc3cc(cc(c3)OCc4ccccc4)OCc5ccccc5
Canonical_SMILES	c1ccc(cc1)COc1ccc(cc1)/C=C/c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
InChI	1/C35H30O3/c1-4-10-29(11-5-1)25-36-33-20-18-28(19-21-33)16-17-32-22-34(37-26-30-12-6-2-7-13-30)24-35(23-32)38-27-31-14-8-3-9-15-31/h1-24H,25-27H2
InChI_3D	1S/C35H30O3/c1-4-10-29(11-5-1)25-36-33-20-18-28(19-21-33)16-17-32-22-34(37-26-30-12-6-2-7-13-30)24-35(23-32)38-27-31-14-8-3-9-15-31/h1-24H,25-27H2/b17-16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,31,32,10,11,18,19,20,21,22,33,34,35,23,25,26,27,24,28,29,30,36,37,38/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(20,21)(22,23)(26,27)(30,31)(34,35)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;s4;d5;s6;d7;s8;d9;d10;s11;;;;s10d11;d20s21;d12s13;d14s15;d16s17;s18d19;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:;10.4176,9.0057,0;1.7401,12.0375,0;-.8675,.4975,0;.8675,.4975,0;10.4176,8.0057,0;9.5545,9.5107,0;2.6054,12.5388,0;1.7357,11.0375,0;2.61,4.5156,0;1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;9.5456,7.5056,0;8.6825,9.0106,0;3.4752,12.0349,0;2.6055,10.5336,0;1.7395,4.013,0;.872,5.5155,0;5.2059,7.0168,0;4.3406,8.5208,0;6.0756,8.5183,0;2.6071,5.5156,0;4.3391,7.5156,0;0,2.0104,0;8.6736,8.0055,0;3.4797,11.0298,0;.866,4.5104,0;6.0741,7.5131,0;5.2088,9.0272,0;3.4731,6.0156,0;3.4731,7.0156,0;0,3.0104,0;7.8062,7.5081,0;4.345,10.5285,0;0,4.0104,0;6.9387,7.0106,0;5.2103,10.0272,0;0,-.5,0;10.8514,9.2544,0;1.3074,12.2881,0;-1.3001,.2469,0;1.3001,.2469,0;10.8503,7.755,0;9.5567,10.0107,0;2.6054,13.0388,0;1.302,10.7887,0;3.0434,4.2662,0;1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.5457,7.0056,0;8.251,9.2632,0;3.9078,12.2855,0;2.6033,10.0336,0;1.7409,3.513,0;.4397,5.7668,0;5.2052,6.5168,0;3.9072,8.7702,0;6.5097,8.7664,0;3.9061,5.7656,0;3.0401,7.2656,0;-.5,3.0104,0;.5,3.0104,0;8.0549,7.0743,0;7.5574,7.9418,0;4.5956,10.9611,0;4.0944,10.0958,0;
Duplicates	CHEMBL100553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100553.sdf