CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107463_s0 (7964)

Formula C₂₀H₁₉O₃P

MW 338.34

InChIKey OAYLEPVOIZMOBV-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.8151

PSA 67.34

MR 97.1251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.10398

PM7_Total_Energy_ev -3776.35726

PM7_Electronic_Energy_ev -27477.48001

PM7_Dipole_Debye 1.44806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 350.74

PM7_COSMO_Volue_cubic_ang 408.46

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.3790965385479885

OPENEYE_Name [(1~{S})-1-phenyl-2-(4-phenylphenyl)ethyl]phosphonic acid

SMILES c1ccc(cc1)c2ccc(cc2)CC(c3ccccc3)P(=O)(O)O

Canonical_SMILES OP(=O)([C@H](c1ccccc1)Cc1ccc(cc1)c1ccccc1)O

InChI 1/C20H19O3P/c21-24(22,23)20(19-9-5-2-6-10-19)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-14,20H,15H2,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C20H19O3P/c21-24(22,23)20(19-9-5-2-6-10-19)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-14,20H,15H2,(H2,21,22,23)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,19,17,15,16,18,20,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22,23)/F:1,2,3,4,5,6,7,8,11,12,13,14,9,10,19,17,15,16,18,20,22,23,21,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10s15;s13d14;d11s12;s17;s18s19;;;;s20d21s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s22;s23;/rC:;-3.7604,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,7.8883,0;-3.2629,6.1533,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-2.2577,7.8883,0;-2.2577,6.1533,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.75,7.0208,0;0,6.0208,0;0,7.0208,0;1,6.0208,0;1,8.0208,0;2,7.0208,0;1,7.0208,0;0,-.5,0;-4.2604,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,8.3209,0;-3.5135,5.7207,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-2.009,8.322,0;-2.009,5.7196,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;0,7.5208,0;1.433,8.2708,0;2.25,6.5878,0;

Duplicates CHEMBL107463_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107463_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107463_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107463_s0.sdf

Formula	C₂₀H₁₉O₃P
MW	338.34
InChIKey	OAYLEPVOIZMOBV-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.8151
PSA	67.34
MR	97.1251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.10398
PM7_Total_Energy_ev	-3776.35726
PM7_Electronic_Energy_ev	-27477.48001
PM7_Dipole_Debye	1.44806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	350.74
PM7_COSMO_Volue_cubic_ang	408.46
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.3790965385479885
OPENEYE_Name	[(1~{S})-1-phenyl-2-(4-phenylphenyl)ethyl]phosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CC(c3ccccc3)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@H](c1ccccc1)Cc1ccc(cc1)c1ccccc1)O
InChI	1/C20H19O3P/c21-24(22,23)20(19-9-5-2-6-10-19)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-14,20H,15H2,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C20H19O3P/c21-24(22,23)20(19-9-5-2-6-10-19)15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1-14,20H,15H2,(H2,21,22,23)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,9,10,19,17,15,16,18,20,21,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22,23)/F:1,2,3,4,5,6,7,8,11,12,13,14,9,10,19,17,15,16,18,20,22,23,21,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10s15;s13d14;d11s12;s17;s18s19;;;;s20d21s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s22;s23;/rC:;-3.7604,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,7.8883,0;-3.2629,6.1533,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-2.2577,7.8883,0;-2.2577,6.1533,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-1.75,7.0208,0;0,6.0208,0;0,7.0208,0;1,6.0208,0;1,8.0208,0;2,7.0208,0;1,7.0208,0;0,-.5,0;-4.2604,7.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,8.3209,0;-3.5135,5.7207,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-2.009,8.322,0;-2.009,5.7196,0;-1.3012,4.7618,0;1.3012,4.7618,0;-.5,6.0208,0;.5,6.0208,0;0,7.5208,0;1.433,8.2708,0;2.25,6.5878,0;
Duplicates	CHEMBL107463_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107463_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107463_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107463_s0.sdf