CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15885_p7 (5244)

Formula C₅H₈ClNO₂

MW 149.58

InChIKey WLZNZXQYFWOBGU-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -0.1759

PSA 64.94

MR 36.2079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.91456

PM7_Total_Energy_ev -1765.01506

PM7_Electronic_Energy_ev -7801.67938

PM7_Dipole_Debye 9.2131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 169.45

PM7_COSMO_Volue_cubic_ang 169.16

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.756799764847424

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

SMILES C=C(CC(C(=O)[O-])[NH3+])Cl

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

InChI 1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:1,4,2,5,3,9,6,7,8/E:(8,9)/F:m/E:m/rA:17cCCCCCN+OO-ClHHHHHHHH/rB:d1;;s2;s3s4;s5;d3;s3;s2;s1;s1;s4;s4;s5;s6;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;2.067,2.8481,0;2.933,2.3481,0;2.75,3.0311,0;

Duplicates ChEBI15885_p7;ChEBI32819_p7;ChEBI57555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p7.sdf

Formula	C₅H₈ClNO₂
MW	149.58
InChIKey	WLZNZXQYFWOBGU-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-0.1759
PSA	64.94
MR	36.2079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.91456
PM7_Total_Energy_ev	-1765.01506
PM7_Electronic_Energy_ev	-7801.67938
PM7_Dipole_Debye	9.2131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	169.45
PM7_COSMO_Volue_cubic_ang	169.16
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.756799764847424
OPENEYE_Name	(2~{S})-2-azaniumyl-4-chloro-pent-4-enoate
SMILES	C=C(CC(C(=O)[O-])[NH3+])Cl
Canonical_SMILES	ClC(=C)C[C@@H](C(=O)O)[NH3+]
InChI	1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,4,2,5,3,9,6,7,8/E:(8,9)/F:m/E:m/rA:17cCCCCCN+OO-ClHHHHHHHH/rB:d1;;s2;s3s4;s5;d3;s3;s2;s1;s1;s4;s4;s5;s6;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;2.067,2.8481,0;2.933,2.3481,0;2.75,3.0311,0;
Duplicates	ChEBI15885_p7;ChEBI32819_p7;ChEBI57555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15885_p7.sdf