CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04225_p0_t0 (4534)

Formula C₅H₉NO₂

MW 115.13

InChIKey XLSUHJCPPCGPHF-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP 0.5851

PSA 49.33

MR 30.2485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.50102

PM7_Total_Energy_ev -1512.1945

PM7_Electronic_Energy_ev -6509.8801

PM7_Dipole_Debye 3.16592

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 153.66

PM7_COSMO_Volue_cubic_ang 144.92

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.0695

PM7_Electronigativity_ev 4.0695

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 1.9969649403111058

OPENEYE_Name (~{Z})-2-(methylamino)but-2-enoic acid

SMILES C(=C(C(=O)O)NC)C

Canonical_SMILES CN/C(=CC)/C(=O)O

InChI 1/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-

AuxInfo 1/1/N:4,5,1,2,3,6,7,8/E:(7,8)/F:4,5,1,2,3,6,8,7/rA:17nCCCCCNOOHHHHHHHHH/rB:w1;s2;s1;;s2s5;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-2,-1.7321,0;-1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-2.433,-1.4821,0;-1.75,-.433,0;1.25,-2.1651,0;

Duplicates DB04225_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p0_t0.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	XLSUHJCPPCGPHF-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	0.5851
PSA	49.33
MR	30.2485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.50102
PM7_Total_Energy_ev	-1512.1945
PM7_Electronic_Energy_ev	-6509.8801
PM7_Dipole_Debye	3.16592
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	153.66
PM7_COSMO_Volue_cubic_ang	144.92
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.0695
PM7_Electronigativity_ev	4.0695
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	1.9969649403111058
OPENEYE_Name	(~{Z})-2-(methylamino)but-2-enoic acid
SMILES	C(=C(C(=O)O)NC)C
Canonical_SMILES	CN/C(=CC)/C(=O)O
InChI	1/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-
AuxInfo	1/1/N:4,5,1,2,3,6,7,8/E:(7,8)/F:4,5,1,2,3,6,8,7/rA:17nCCCCCNOOHHHHHHHHH/rB:w1;s2;s1;;s2s5;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-2,-1.7321,0;-1.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-2.433,-1.4821,0;-1.75,-.433,0;1.25,-2.1651,0;
Duplicates	DB04225_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p0_t0.sdf