CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49549_p0 (14253)

Formula C₄H₈ClNO₃

MW 153.57

InChIKey CETUIFTXYGHITB-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP -0.3017

PSA 83.55

MR 31.779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.51823

PM7_Total_Energy_ev -1938.74731

PM7_Electronic_Energy_ev -8581.32666

PM7_Dipole_Debye 0.93823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 164.76

PM7_COSMO_Volue_cubic_ang 166.77

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 2.6042503836930457

OPENEYE_Name (2~{S},3~{S})-2-amino-4-chloro-3-hydroxy-butanoic acid

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

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

InChI 1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/f/h8H

InChI_3D 1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,9,5,8,6,7/E:(8,9)/F:2,4,3,1,9,5,8,7,6/rA:17cCCCCNOOOClHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;2.0981,-2.366,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;

Duplicates ChEBI49549_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p0.sdf

Formula	C₄H₈ClNO₃
MW	153.57
InChIKey	CETUIFTXYGHITB-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	-0.3017
PSA	83.55
MR	31.779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.51823
PM7_Total_Energy_ev	-1938.74731
PM7_Electronic_Energy_ev	-8581.32666
PM7_Dipole_Debye	0.93823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	164.76
PM7_COSMO_Volue_cubic_ang	166.77
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	2.6042503836930457
OPENEYE_Name	(2~{S},3~{S})-2-amino-4-chloro-3-hydroxy-butanoic acid
SMILES	C(=O)(C(C(CCl)O)N)O
Canonical_SMILES	ClC[C@H]([C@@H](C(=O)O)N)O
InChI	1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,9,5,8,6,7/E:(8,9)/F:2,4,3,1,9,5,8,7,6/rA:17cCCCCNOOOClHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s7;s8;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;2.0981,-2.366,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;.116,-2.6651,0;
Duplicates	ChEBI49549_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p0.sdf