CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188150_s0 (102509)

Formula C₉H₁₃ClNO₃P

MW 249.63

InChIKey VSGNGLJPOGUDON-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 0.8432

PSA 94.98

MR 60.9842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.50965

PM7_Total_Energy_ev -2796.64887

PM7_Electronic_Energy_ev -15860.73978

PM7_Dipole_Debye 5.62958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 245.12

PM7_COSMO_Volue_cubic_ang 264.81

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.781269045902427

OPENEYE_Name [(2~{R})-3-azaniumyl-2-(4-chlorophenyl)propyl]-hydroxy-phosphinate

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

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

InChI 1/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/f/h11-12H

InChI_3D 1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,9,6,15,10,11,12,13,14/E:(1,2)(3,4)(12,13,14)/F:1,2,3,4,7,8,5,9,6,15,10,13,11,12,14/E:(1,2)(3,4)(13,14)/rA:28cCCCCCCCCCN+O-OOPClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s7;;;;s8s11d12s13;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;2,-1.75,0;-2,-2.75,0;-2,-.75,0;-3,-1.75,0;-2,-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,-1.25,0;1,-2.25,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;2,-1.25,0;2,-2.25,0;2.5,-1.75,0;-3.25,-2.183,0;

Duplicates ChEBI188150_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188150_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188150_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188150_s0.sdf

Formula	C₉H₁₃ClNO₃P
MW	249.63
InChIKey	VSGNGLJPOGUDON-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	0.8432
PSA	94.98
MR	60.9842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.50965
PM7_Total_Energy_ev	-2796.64887
PM7_Electronic_Energy_ev	-15860.73978
PM7_Dipole_Debye	5.62958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	245.12
PM7_COSMO_Volue_cubic_ang	264.81
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.781269045902427
OPENEYE_Name	[(2~{R})-3-azaniumyl-2-(4-chlorophenyl)propyl]-hydroxy-phosphinate
SMILES	c1cc(ccc1C(C[NH3+])CP(=O)([O-])O)Cl
Canonical_SMILES	[NH3+]C[C@@H](c1ccc(cc1)Cl)CP(=O)(O)O
InChI	1/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/f/h11-12H
InChI_3D	1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,9,6,15,10,11,12,13,14/E:(1,2)(3,4)(12,13,14)/F:1,2,3,4,7,8,5,9,6,15,10,13,11,12,14/E:(1,2)(3,4)(13,14)/rA:28cCCCCCCCCCN+O-OOPClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s7s8;s7;;;;s8s11d12s13;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;2,-1.75,0;-2,-2.75,0;-2,-.75,0;-3,-1.75,0;-2,-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,-1.25,0;1,-2.25,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;2,-1.25,0;2,-2.25,0;2.5,-1.75,0;-3.25,-2.183,0;
Duplicates	ChEBI188150_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188150_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188150_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188150_s0.sdf