CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110306_s0_p7 (11141)

Formula C₉H₁₃ClNO₂P

MW 233.63

InChIKey RNPLPEJDTXCHOG-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.4801

PSA 88.41

MR 60.1604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.02135

PM7_Total_Energy_ev -2500.63123

PM7_Electronic_Energy_ev -14088.50782

PM7_Dipole_Debye 3.62408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 234.96

PM7_COSMO_Volue_cubic_ang 252.83

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 3.0254614085717795

OPENEYE_Name [(3~{S})-3-azaniumyl-3-(4-chlorophenyl)propyl]phosphinate

SMILES c1cc(ccc1C(CCP(=O)[O-])[NH3+])Cl

Canonical_SMILES [NH3+][C@H](c1ccc(cc1)Cl)CC[P@@H](=O)O

InChI 1/C9H13ClNO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13/h1-4,9,14H,5-6,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C9H13ClNO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13/h1-4,9,14H,5-6,11H2,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,14,10,11,12,13/E:(1,2)(3,4)(12,13)/F:m/E:m/CRV:14.5/rA:27cCCCCCCCCCN+OO-PClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;s9;;;s8d11s12;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s13;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;-2,-1.75,0;0,-1.75,0;1,-1.75,0;-3,-.75,0;-3,-2.75,0;-3,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-2,-2.25,0;0,-2.25,0;1,-2.25,0;1,-1.25,0;-3.5,-1.75,0;1.5,-1.75,0;

Duplicates CHEMBL110306_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p7.sdf

Formula	C₉H₁₃ClNO₂P
MW	233.63
InChIKey	RNPLPEJDTXCHOG-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.4801
PSA	88.41
MR	60.1604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.02135
PM7_Total_Energy_ev	-2500.63123
PM7_Electronic_Energy_ev	-14088.50782
PM7_Dipole_Debye	3.62408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	234.96
PM7_COSMO_Volue_cubic_ang	252.83
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	3.0254614085717795
OPENEYE_Name	[(3~{S})-3-azaniumyl-3-(4-chlorophenyl)propyl]phosphinate
SMILES	c1cc(ccc1C(CCP(=O)[O-])[NH3+])Cl
Canonical_SMILES	[NH3+][C@H](c1ccc(cc1)Cl)CC[P@@H](=O)O
InChI	1/C9H13ClNO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13/h1-4,9,14H,5-6,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C9H13ClNO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13/h1-4,9,14H,5-6,11H2,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,14,10,11,12,13/E:(1,2)(3,4)(12,13)/F:m/E:m/CRV:14.5/rA:27cCCCCCCCCCN+OO-PClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;s9;;;s8d11s12;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s13;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;-2,-1.75,0;0,-1.75,0;1,-1.75,0;-3,-.75,0;-3,-2.75,0;-3,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.25,0;-1,-1.25,0;-2,-1.25,0;-2,-2.25,0;0,-2.25,0;1,-2.25,0;1,-1.25,0;-3.5,-1.75,0;1.5,-1.75,0;
Duplicates	CHEMBL110306_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p7.sdf