CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102914_t1 (3025)

Formula C₁₉H₁₆O₂

MW 276.33

InChIKey DMZJFBKOUHBFQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 4.4242

PSA 37.3

MR 86.6708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.63081

PM7_Total_Energy_ev -3138.77907

PM7_Electronic_Energy_ev -20070.43677

PM7_Dipole_Debye 3.01303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 332.39

PM7_COSMO_Volue_cubic_ang 348.92

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.2572334461092316

OPENEYE_Name (1~{E},4~{Z},6~{E})-5-hydroxy-1,7-diphenyl-hepta-1,4,6-trien-3-one

SMILES c1ccc(cc1)C=CC(=CC(=O)C=Cc2ccccc2)O

Canonical_SMILES O/C(=CC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1

InChI 1/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H

InChI_3D 1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H/b13-11+,14-12+,18-15-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,11,12,17,18,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;w17s18;s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s20;/rC:;3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,8.0156,0;2.6085,9.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,7.513,0;1.738,9.0155,0;0,2.0104,0;1.7321,8.0104,0;0,3.0104,0;.866,7.5104,0;-.866,3.5104,0;.866,6.5104,0;-.866,4.5104,0;0,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;-.866,6.5104,0;0,-.5,0;3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,7.7662,0;2.6092,10.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,7.013,0;1.3057,9.2668,0;.433,3.2604,0;.433,7.7604,0;-1.299,3.2604,0;1.299,6.2604,0;.433,4.7604,0;-1.7321,5.5104,0;

Duplicates CHEMBL102914_t1;CHEMBL129913

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t1.sdf

Formula	C₁₉H₁₆O₂
MW	276.33
InChIKey	DMZJFBKOUHBFQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	4.4242
PSA	37.3
MR	86.6708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.63081
PM7_Total_Energy_ev	-3138.77907
PM7_Electronic_Energy_ev	-20070.43677
PM7_Dipole_Debye	3.01303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	332.39
PM7_COSMO_Volue_cubic_ang	348.92
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.2572334461092316
OPENEYE_Name	(1~{E},4~{Z},6~{E})-5-hydroxy-1,7-diphenyl-hepta-1,4,6-trien-3-one
SMILES	c1ccc(cc1)C=CC(=CC(=O)C=Cc2ccccc2)O
Canonical_SMILES	O/C(=CC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1
InChI	1/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H
InChI_3D	1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-15,20H/b13-11+,14-12+,18-15-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,11,12,17,18,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;w17s18;s17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s20;/rC:;3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,8.0156,0;2.6085,9.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,7.513,0;1.738,9.0155,0;0,2.0104,0;1.7321,8.0104,0;0,3.0104,0;.866,7.5104,0;-.866,3.5104,0;.866,6.5104,0;-.866,4.5104,0;0,6.0104,0;0,5.0104,0;-1.7321,5.0104,0;-.866,6.5104,0;0,-.5,0;3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,7.7662,0;2.6092,10.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,7.013,0;1.3057,9.2668,0;.433,3.2604,0;.433,7.7604,0;-1.299,3.2604,0;1.299,6.2604,0;.433,4.7604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL102914_t1;CHEMBL129913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102914_t1.sdf