CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104006_s0 (4125)

Formula C₁₉H₁₇O₃P

MW 324.32

InChIKey WHSGTICTSSPXAG-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

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 4.72

logP 4.6207

PSA 67.34

MR 92.3181

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.09129

PM7_Total_Energy_ev -3626.32355

PM7_Electronic_Energy_ev -25541.01597

PM7_Dipole_Debye 1.48472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 339.04

PM7_COSMO_Volue_cubic_ang 382.89

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 2.535001808318264

OPENEYE_Name [(~{R})-phenyl-(4-phenylphenyl)methyl]phosphonic acid

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

Canonical_SMILES OP(=O)([C@H](c1ccccc1)c1ccc(cc1)c1ccccc1)O

InChI 1/C19H17O3P/c20-23(21,22)19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C19H17O3P/c20-23(21,22)19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H,(H2,20,21,22)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,16,17,18,19,20,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21,22)/F:1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,16,17,18,19,21,22,20,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)/rA:40cCCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10s15;d11s12;s13d14;s17s18;;;;s19d20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s21;s22;/rC:;3.7604,6.7708,0;-.8675,.4975,0;.8675,.4975,0;3.2629,5.9033,0;3.2629,7.6383,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;2.2577,5.9033,0;2.2577,7.6383,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;1.75,6.7708,0;0,5.0208,0;0,6.7708,0;-1,5.7708,0;-1,7.7708,0;-2,6.7708,0;-1,6.7708,0;0,-.5,0;4.2604,6.7708,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.4707,0;3.5135,8.0709,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;2.009,5.4696,0;2.009,8.072,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,7.2708,0;-1.433,8.0208,0;-2.25,6.3378,0;

Duplicates CHEMBL104006_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104006_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104006_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104006_s0.sdf

Formula	C₁₉H₁₇O₃P
MW	324.32
InChIKey	WHSGTICTSSPXAG-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
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	4.72
logP	4.6207
PSA	67.34
MR	92.3181
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.09129
PM7_Total_Energy_ev	-3626.32355
PM7_Electronic_Energy_ev	-25541.01597
PM7_Dipole_Debye	1.48472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	339.04
PM7_COSMO_Volue_cubic_ang	382.89
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	2.535001808318264
OPENEYE_Name	[(~{R})-phenyl-(4-phenylphenyl)methyl]phosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(c3ccccc3)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@H](c1ccccc1)c1ccc(cc1)c1ccccc1)O
InChI	1/C19H17O3P/c20-23(21,22)19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C19H17O3P/c20-23(21,22)19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19H,(H2,20,21,22)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,16,17,18,19,20,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21,22)/F:1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,16,17,18,19,21,22,20,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)/rA:40cCCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10s15;d11s12;s13d14;s17s18;;;;s19d20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s21;s22;/rC:;3.7604,6.7708,0;-.8675,.4975,0;.8675,.4975,0;3.2629,5.9033,0;3.2629,7.6383,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;2.2577,5.9033,0;2.2577,7.6383,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;1.75,6.7708,0;0,5.0208,0;0,6.7708,0;-1,5.7708,0;-1,7.7708,0;-2,6.7708,0;-1,6.7708,0;0,-.5,0;4.2604,6.7708,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.4707,0;3.5135,8.0709,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;2.009,5.4696,0;2.009,8.072,0;-1.3012,4.7618,0;1.3012,4.7618,0;0,7.2708,0;-1.433,8.0208,0;-2.25,6.3378,0;
Duplicates	CHEMBL104006_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104006_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104006_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104006_s0.sdf