CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104125_s0 (4265)

Formula C₁₃H₁₂ClO₃P

MW 282.66

InChIKey DMJQGRHHVJTQAG-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

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 3.48

logP 3.6071

PSA 67.34

MR 71.8921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.41223

PM7_Total_Energy_ev -3089.06509

PM7_Electronic_Energy_ev -19011.76712

PM7_Dipole_Debye 3.41809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 279.87

PM7_COSMO_Volue_cubic_ang 312.8

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 9.262

PM7_Global_Hardness_ev 4.631

PM7_Global_Softness_ev 0.21593608291945585

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.15775

PM7_Electrophilicity_ev 2.6948840423234723

OPENEYE_Name [(~{R})-(3-chlorophenyl)-phenyl-methyl]phosphonic acid

SMILES c1ccc(cc1)C(c2cccc(c2)Cl)P(=O)(O)O

Canonical_SMILES Clc1cccc(c1)[C@H](P(=O)(O)O)c1ccccc1

InChI 1/C13H12ClO3P/c14-12-8-4-7-11(9-12)13(18(15,16)17)10-5-2-1-3-6-10/h1-9,13H,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C13H12ClO3P/c14-12-8-4-7-11(9-12)13(18(15,16)17)10-5-2-1-3-6-10/h1-9,13H,(H2,15,16,17)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,18,14,15,16,17/E:(2,3)(5,6)(15,16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,18,15,16,14,17/E:(2,3)(5,6)(15,16)/rA:30cCCCCCCCCCCCCCOOOPClHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;;;;s13d14s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2513,2.8907,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,2.8951,0;-3.7552,3.7605,0;-2.2539,4.6302,0;0,2.0104,0;-1.75,3.7604,0;-3.259,4.6347,0;0,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;0,4.7604,0;-3.7603,5.5,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5,2.457,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,2.4624,0;-4.2552,3.7583,0;-2.0032,5.0628,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;

Duplicates CHEMBL104125_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104125_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104125_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104125_s0.sdf

Formula	C₁₃H₁₂ClO₃P
MW	282.66
InChIKey	DMJQGRHHVJTQAG-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
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	3.48
logP	3.6071
PSA	67.34
MR	71.8921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.41223
PM7_Total_Energy_ev	-3089.06509
PM7_Electronic_Energy_ev	-19011.76712
PM7_Dipole_Debye	3.41809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	279.87
PM7_COSMO_Volue_cubic_ang	312.8
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	9.262
PM7_Global_Hardness_ev	4.631
PM7_Global_Softness_ev	0.21593608291945585
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.15775
PM7_Electrophilicity_ev	2.6948840423234723
OPENEYE_Name	[(~{R})-(3-chlorophenyl)-phenyl-methyl]phosphonic acid
SMILES	c1ccc(cc1)C(c2cccc(c2)Cl)P(=O)(O)O
Canonical_SMILES	Clc1cccc(c1)[C@H](P(=O)(O)O)c1ccccc1
InChI	1/C13H12ClO3P/c14-12-8-4-7-11(9-12)13(18(15,16)17)10-5-2-1-3-6-10/h1-9,13H,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C13H12ClO3P/c14-12-8-4-7-11(9-12)13(18(15,16)17)10-5-2-1-3-6-10/h1-9,13H,(H2,15,16,17)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,18,14,15,16,17/E:(2,3)(5,6)(15,16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,18,15,16,14,17/E:(2,3)(5,6)(15,16)/rA:30cCCCCCCCCCCCCCOOOPClHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10s11;;;;s13d14s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2513,2.8907,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,2.8951,0;-3.7552,3.7605,0;-2.2539,4.6302,0;0,2.0104,0;-1.75,3.7604,0;-3.259,4.6347,0;0,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;0,4.7604,0;-3.7603,5.5,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5,2.457,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,2.4624,0;-4.2552,3.7583,0;-2.0032,5.0628,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;
Duplicates	CHEMBL104125_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104125_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104125_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104125_s0.sdf