CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106165 (6474)

Formula C₁₃H₁₃O₃P

MW 248.22

InChIKey JDRCQIRZJMJGMW-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

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 2.86

logP 2.9537

PSA 67.34

MR 66.8821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.79346

PM7_Total_Energy_ev -2835.51094

PM7_Electronic_Energy_ev -17260.79048

PM7_Dipole_Debye 1.47817

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 260.82

PM7_COSMO_Volue_cubic_ang 290.49

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 2.4048945465104

OPENEYE_Name benzhydrylphosphonic acid

SMILES c1ccc(cc1)C(c2ccccc2)P(=O)(O)O

Canonical_SMILES OP(=O)(C(c1ccccc1)c1ccccc1)O

InChI 1/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/rA:30nCCCCCCCCCCCCCOOOPHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;;;;s13d14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s16;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;0,2.0104,0;-1.75,3.7604,0;0,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;0,4.7604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;

Duplicates CHEMBL106165

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106165.sdf

Formula	C₁₃H₁₃O₃P
MW	248.22
InChIKey	JDRCQIRZJMJGMW-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
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	2.86
logP	2.9537
PSA	67.34
MR	66.8821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.79346
PM7_Total_Energy_ev	-2835.51094
PM7_Electronic_Energy_ev	-17260.79048
PM7_Dipole_Debye	1.47817
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	260.82
PM7_COSMO_Volue_cubic_ang	290.49
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	2.4048945465104
OPENEYE_Name	benzhydrylphosphonic acid
SMILES	c1ccc(cc1)C(c2ccccc2)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(c1ccccc1)c1ccccc1)O
InChI	1/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/rA:30nCCCCCCCCCCCCCOOOPHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;;;;s13d14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s16;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;0,2.0104,0;-1.75,3.7604,0;0,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;0,4.7604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;
Duplicates	CHEMBL106165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106165.sdf