CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32819_p0 (10405)

Formula C₅H₇ClNO₂

MW 148.57

InChIKey WLZNZXQYFWOBGU-PLNSCSOPNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP 1.2412

PSA 63.32

MR 34.9502

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.65784

PM7_Total_Energy_ev -1754.13336

PM7_Electronic_Energy_ev -7579.95279

PM7_Dipole_Debye 7.59987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.664

PM7_LUMO_Energy_ev 3.73

PM7_COSMO_Area_square_ang 167.86

PM7_COSMO_Volue_cubic_ang 171.11

PM7_Electron_Affinity_ev -3.73

PM7_Ionization_Energy_ev 4.664

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -0.467

PM7_Electronigativity_ev 0.467

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 0.0259815344293543

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

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)/p-1/fC5H7ClNO2/q-1

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:m/E:m/rA:16cCCCCCNO-OClHHHHHHH/rB:d1;;s2;s3s4;s5;s3;d3;s2;s1;s1;s4;s4;s5;s6;s6;/rC:;1,0,0;2.866,1.2321,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;2.866,.2321,0;3.7321,1.7321,0;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;

Duplicates ChEBI32819_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32819_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32819_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32819_p0.sdf

Formula	C₅H₇ClNO₂
MW	148.57
InChIKey	WLZNZXQYFWOBGU-PLNSCSOPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	1.2412
PSA	63.32
MR	34.9502
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.65784
PM7_Total_Energy_ev	-1754.13336
PM7_Electronic_Energy_ev	-7579.95279
PM7_Dipole_Debye	7.59987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.664
PM7_LUMO_Energy_ev	3.73
PM7_COSMO_Area_square_ang	167.86
PM7_COSMO_Volue_cubic_ang	171.11
PM7_Electron_Affinity_ev	-3.73
PM7_Ionization_Energy_ev	4.664
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-0.467
PM7_Electronigativity_ev	0.467
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	0.0259815344293543
OPENEYE_Name	(2~{S})-2-amino-4-chloro-pent-4-enoate
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)/p-1/fC5H7ClNO2/q-1
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:m/E:m/rA:16cCCCCCNO-OClHHHHHHH/rB:d1;;s2;s3s4;s5;s3;d3;s2;s1;s1;s4;s4;s5;s6;s6;/rC:;1,0,0;2.866,1.2321,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;2.866,.2321,0;3.7321,1.7321,0;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;
Duplicates	ChEBI32819_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32819_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32819_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32819_p0.sdf