CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110306_s0_p0 (11140)

Formula C₉H₁₃ClNO₂P

MW 233.63

InChIKey RNPLPEJDTXCHOG-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.8972

PSA 86.79

MR 58.9027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.6128

PM7_Total_Energy_ev -2501.76462

PM7_Electronic_Energy_ev -13431.76373

PM7_Dipole_Debye 3.49454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 252.3

PM7_COSMO_Volue_cubic_ang 264.94

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.975104858144375

OPENEYE_Name [(3~{S})-3-amino-3-(4-chlorophenyl)propyl]phosphinic acid

SMILES c1cc(ccc1C(CCP(=O)O)N)Cl

Canonical_SMILES N[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/h12H

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)/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:1,2,3,4,7,8,5,6,9,14,10,12,11,13/E:(1,2)(3,4)/CRV:14.5/rA:27cCCCCCCCCCNOOPClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;s9;;;s8d11s12;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-3.75,0;0,-1.75,0;1,-1.75,0;1,-4.75,0;0,-5.75,0;0,-4.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;.5,-3.75,0;-.5,-3.75,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;.433,-6,0;-.5,-4.75,0;

Duplicates CHEMBL110306_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p0.sdf

Formula	C₉H₁₃ClNO₂P
MW	233.63
InChIKey	RNPLPEJDTXCHOG-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.8972
PSA	86.79
MR	58.9027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.6128
PM7_Total_Energy_ev	-2501.76462
PM7_Electronic_Energy_ev	-13431.76373
PM7_Dipole_Debye	3.49454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	252.3
PM7_COSMO_Volue_cubic_ang	264.94
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.975104858144375
OPENEYE_Name	[(3~{S})-3-amino-3-(4-chlorophenyl)propyl]phosphinic acid
SMILES	c1cc(ccc1C(CCP(=O)O)N)Cl
Canonical_SMILES	N[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/h12H
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)/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:1,2,3,4,7,8,5,6,9,14,10,12,11,13/E:(1,2)(3,4)/CRV:14.5/rA:27cCCCCCCCCCNOOPClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;s9;;;s8d11s12;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-3.75,0;0,-1.75,0;1,-1.75,0;1,-4.75,0;0,-5.75,0;0,-4.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;.5,-3.75,0;-.5,-3.75,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;.433,-6,0;-.5,-4.75,0;
Duplicates	CHEMBL110306_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110306_s0_p0.sdf