CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03898_p7 (4194)

Formula C₈H₈ClNO₃

MW 201.61

InChIKey FLZDFFKRJPLFGS-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

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 -1.77

logP 0.4132

PSA 85.17

MR 48.9849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.1213

PM7_Total_Energy_ev -2428.62751

PM7_Electronic_Energy_ev -12441.67193

PM7_Dipole_Debye 11.44862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 208.57

PM7_COSMO_Volue_cubic_ang 216.66

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 3.1014667531242632

OPENEYE_Name (2~{S})-2-azaniumyl-2-(3-chloro-4-hydroxy-phenyl)acetate

SMILES c1cc(c(cc1C(C(=O)[O-])[NH3+])Cl)O

Canonical_SMILES OC(=O)[C@H](c1ccc(c(c1)Cl)O)[NH3+]

InChI 1/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/f/h10H

InChI_3D 1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,8,7,13,9,11,10,12/E:(12,13)/F:m/E:m/rA:21cCCCCCCCCN+OOO-ClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s8;d7;s5;s7;s6;s1;s2;s3;s8;s9;s9;s11;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;1.2315,-.8691,0;2.5966,-1.505,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.6642,-1.1197,0;.7989,-.6184,0;-2.1673,1.7489,0;.9809,-1.3017,0;

Duplicates DB03898_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p7.sdf

Formula	C₈H₈ClNO₃
MW	201.61
InChIKey	FLZDFFKRJPLFGS-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
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	-1.77
logP	0.4132
PSA	85.17
MR	48.9849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.1213
PM7_Total_Energy_ev	-2428.62751
PM7_Electronic_Energy_ev	-12441.67193
PM7_Dipole_Debye	11.44862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	208.57
PM7_COSMO_Volue_cubic_ang	216.66
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	3.1014667531242632
OPENEYE_Name	(2~{S})-2-azaniumyl-2-(3-chloro-4-hydroxy-phenyl)acetate
SMILES	c1cc(c(cc1C(C(=O)[O-])[NH3+])Cl)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(c(c1)Cl)O)[NH3+]
InChI	1/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/f/h10H
InChI_3D	1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,8,7,13,9,11,10,12/E:(12,13)/F:m/E:m/rA:21cCCCCCCCCN+OOO-ClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s8;d7;s5;s7;s6;s1;s2;s3;s8;s9;s9;s11;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;1.2315,-.8691,0;2.5966,-1.505,0;-1.735,2.0001,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.6642,-1.1197,0;.7989,-.6184,0;-2.1673,1.7489,0;.9809,-1.3017,0;
Duplicates	DB03898_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p7.sdf