CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17092_p0 (6132)

Formula C₃H₆ClNO₂

MW 123.54

InChIKey ASBJGPTTYPEMLP-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.4

logP 0.3374

PSA 63.32

MR 25.8102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.70036

PM7_Total_Energy_ev -1493.65604

PM7_Electronic_Energy_ev -5687.05113

PM7_Dipole_Debye 1.44803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.722

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 141.7

PM7_COSMO_Volue_cubic_ang 135.23

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 10.722

PM7_Energy_Gap_ev 10.776

PM7_Global_Hardness_ev 5.388

PM7_Global_Softness_ev 0.1855976243504083

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.347

PM7_Electrophilicity_ev 2.640270601336303

OPENEYE_Name (2~{S})-2-amino-3-chloro-propanoic acid

SMILES C(=O)(C(CCl)N)O

Canonical_SMILES N[C@@H](C(=O)O)CCl

InChI 1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,3,1,7,4,5,6/E:(6,7)/F:2,3,1,7,4,6,5/rA:13cCCCNOOClHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates ChEBI17092_p0;ChEBI17403_p0;ChEBI88164_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17092_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17092_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17092_p0.sdf

Formula	C₃H₆ClNO₂
MW	123.54
InChIKey	ASBJGPTTYPEMLP-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.4
logP	0.3374
PSA	63.32
MR	25.8102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.70036
PM7_Total_Energy_ev	-1493.65604
PM7_Electronic_Energy_ev	-5687.05113
PM7_Dipole_Debye	1.44803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.722
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	141.7
PM7_COSMO_Volue_cubic_ang	135.23
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	10.722
PM7_Energy_Gap_ev	10.776
PM7_Global_Hardness_ev	5.388
PM7_Global_Softness_ev	0.1855976243504083
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.347
PM7_Electrophilicity_ev	2.640270601336303
OPENEYE_Name	(2~{S})-2-amino-3-chloro-propanoic acid
SMILES	C(=O)(C(CCl)N)O
Canonical_SMILES	N[C@@H](C(=O)O)CCl
InChI	1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,7,4,5,6/E:(6,7)/F:2,3,1,7,4,6,5/rA:13cCCCNOOClHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	ChEBI17092_p0;ChEBI17403_p0;ChEBI88164_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17092_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17092_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17092_p0.sdf