CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01735 (1968)

Formula C₃H₆ClNO₂

MW 123.54

InChIKey ASBJGPTTYPEMLP-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

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 -2.69

logP -1.0797

PSA 64.94

MR 27.0679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.39556

PM7_Total_Energy_ev -1492.56211

PM7_Electronic_Energy_ev -5732.33265

PM7_Dipole_Debye 10.64322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 137.3

PM7_COSMO_Volue_cubic_ang 130.38

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.741492676252817

OPENEYE_Name (2~{S})-2-azaniumyl-3-chloro-propanoate

SMILES C(=O)(C(CCl)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H]([NH3+])CCl

InChI 1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/f/h5H

InChI_3D 1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/p+1/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,7,4,5,6/E:(6,7)/F:m/E:m/rA:13cCCCN+O-OClHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB01735

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01735.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01735.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01735.sdf

Formula	C₃H₆ClNO₂
MW	123.54
InChIKey	ASBJGPTTYPEMLP-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
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	-2.69
logP	-1.0797
PSA	64.94
MR	27.0679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.39556
PM7_Total_Energy_ev	-1492.56211
PM7_Electronic_Energy_ev	-5732.33265
PM7_Dipole_Debye	10.64322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	137.3
PM7_COSMO_Volue_cubic_ang	130.38
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.741492676252817
OPENEYE_Name	(2~{S})-2-azaniumyl-3-chloro-propanoate
SMILES	C(=O)(C(CCl)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([NH3+])CCl
InChI	1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/p+1/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,7,4,5,6/E:(6,7)/F:m/E:m/rA:13cCCCN+O-OClHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB01735
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01735.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01735.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01735.sdf