CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04225_p7_t0 (4535)

Formula C₅H₉NO₂

MW 115.13

InChIKey XLSUHJCPPCGPHF-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -0.832

PSA 53.91

MR 31.5062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.2758

PM7_Total_Energy_ev -1511.10642

PM7_Electronic_Energy_ev -6535.88728

PM7_Dipole_Debye 12.21996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 152.92

PM7_COSMO_Volue_cubic_ang 147.76

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.484712824461065

OPENEYE_Name (~{Z})-2-(methylammonio)but-2-enoate

SMILES C(=C(C(=O)[O-])[NH2+]C)C

Canonical_SMILES C/C=C(/C(=O)O)[NH2+]C

InChI 1/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/f/h6H

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

AuxInfo 1/1/N:4,5,1,2,3,6,7,8/E:(7,8)/F:m/E:m/rA:17nCCCCCN+OO-HHHHHHHHH/rB:w1;s2;s1;;s2s5;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-2.5,-.866,0;-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;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;

Duplicates DB04225_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p7_t0.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	XLSUHJCPPCGPHF-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-0.832
PSA	53.91
MR	31.5062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.2758
PM7_Total_Energy_ev	-1511.10642
PM7_Electronic_Energy_ev	-6535.88728
PM7_Dipole_Debye	12.21996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	152.92
PM7_COSMO_Volue_cubic_ang	147.76
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.484712824461065
OPENEYE_Name	(~{Z})-2-(methylammonio)but-2-enoate
SMILES	C(=C(C(=O)[O-])[NH2+]C)C
Canonical_SMILES	C/C=C(/C(=O)O)[NH2+]C
InChI	1/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/p+1/b4-3-
AuxInfo	1/1/N:4,5,1,2,3,6,7,8/E:(7,8)/F:m/E:m/rA:17nCCCCCN+OO-HHHHHHHHH/rB:w1;s2;s1;;s2s5;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-2.5,-.866,0;-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;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;-1.5,-.366,0;-1.5,-1.366,0;
Duplicates	DB04225_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04225_p7_t0.sdf