CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15885_p0 (5243)

Formula C₅H₈ClNO₂

MW 149.58

InChIKey WLZNZXQYFWOBGU-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 4

Unbranched_Chain 1

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 -2.44

logP 1.2412

PSA 63.32

MR 34.9502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.30406

PM7_Total_Energy_ev -1765.88693

PM7_Electronic_Energy_ev -7835.89715

PM7_Dipole_Debye 2.32615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 170.39

PM7_COSMO_Volue_cubic_ang 175

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 10.286

PM7_Global_Hardness_ev 5.143

PM7_Global_Softness_ev 0.19443904335990667

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.28575

PM7_Electrophilicity_ev 2.5455657203966555

OPENEYE_Name (2~{S})-2-amino-4-chloro-pent-4-enoic acid

SMILES C=C(CC(C(=O)O)N)Cl

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

InChI 1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:1,4,2,5,3,9,6,7,8/E:(8,9)/F:1,4,2,5,3,9,6,8,7/rA:17cCCCCCNOOClHHHHHHHH/rB:d1;;s2;s3s4;s5;d3;s3;s2;s1;s1;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;2.866,1.2321,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3.7321,1.7321,0;2.866,.2321,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;3,2.5981,0;2.25,3.0311,0;3.299,-.0179,0;

Duplicates ChEBI15885_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p0.sdf

Formula	C₅H₈ClNO₂
MW	149.58
InChIKey	WLZNZXQYFWOBGU-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	4
Unbranched_Chain	1
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	-2.44
logP	1.2412
PSA	63.32
MR	34.9502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.30406
PM7_Total_Energy_ev	-1765.88693
PM7_Electronic_Energy_ev	-7835.89715
PM7_Dipole_Debye	2.32615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	170.39
PM7_COSMO_Volue_cubic_ang	175
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	10.286
PM7_Global_Hardness_ev	5.143
PM7_Global_Softness_ev	0.19443904335990667
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.28575
PM7_Electrophilicity_ev	2.5455657203966555
OPENEYE_Name	(2~{S})-2-amino-4-chloro-pent-4-enoic acid
SMILES	C=C(CC(C(=O)O)N)Cl
Canonical_SMILES	ClC(=C)C[C@@H](C(=O)O)N
InChI	1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:1,4,2,5,3,9,6,7,8/E:(8,9)/F:1,4,2,5,3,9,6,8,7/rA:17cCCCCCNOOClHHHHHHHH/rB:d1;;s2;s3s4;s5;d3;s3;s2;s1;s1;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;2.866,1.2321,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3.7321,1.7321,0;2.866,.2321,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0;1.067,1.116,0;1.933,.616,0;1.567,1.9821,0;3,2.5981,0;2.25,3.0311,0;3.299,-.0179,0;
Duplicates	ChEBI15885_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p0.sdf