CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49549_p7 (14254)

Formula C₄H₈ClNO₃

MW 153.57

InChIKey CETUIFTXYGHITB-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP -1.7188

PSA 85.17

MR 33.0367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.68939

PM7_Total_Energy_ev -1937.84839

PM7_Electronic_Energy_ev -8613.50797

PM7_Dipole_Debye 9.74855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 163.03

PM7_COSMO_Volue_cubic_ang 163.74

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 9.871

PM7_Global_Hardness_ev 4.9355

PM7_Global_Softness_ev 0.20261371694863742

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.233875

PM7_Electrophilicity_ev 2.6159094569952384

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-4-chloro-3-hydroxy-butanoate

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

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

InChI 1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/f/h6H

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

AuxInfo 1/1/N:2,4,3,1,9,5,8,6,7/E:(8,9)/F:m/E:m/rA:17cCCCCN+OO-OClHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s8;s5;/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;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;

Duplicates ChEBI49549_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p7.sdf

Formula	C₄H₈ClNO₃
MW	153.57
InChIKey	CETUIFTXYGHITB-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	-1.7188
PSA	85.17
MR	33.0367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.68939
PM7_Total_Energy_ev	-1937.84839
PM7_Electronic_Energy_ev	-8613.50797
PM7_Dipole_Debye	9.74855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	163.03
PM7_COSMO_Volue_cubic_ang	163.74
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	9.871
PM7_Global_Hardness_ev	4.9355
PM7_Global_Softness_ev	0.20261371694863742
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.233875
PM7_Electrophilicity_ev	2.6159094569952384
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-4-chloro-3-hydroxy-butanoate
SMILES	C(=O)(C(C(CCl)O)[NH3+])[O-]
Canonical_SMILES	ClC[C@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/p+1/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,9,5,8,6,7/E:(8,9)/F:m/E:m/rA:17cCCCCN+OO-OClHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s4;s2;s2;s2;s3;s4;s5;s5;s8;s5;/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;-1.616,-.799,0;-1.116,.067,0;.116,-2.6651,0;-1.799,-.116,0;
Duplicates	ChEBI49549_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049500-0000049749/ChEBI49549_p7.sdf