CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03214_p0 (3487)

Formula C₄H₇NO₂

MW 101.1

InChIKey RQVLGLPAZTUBKX-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

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 -3.18

logP 0.2846

PSA 63.32

MR 25.3472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.59822

PM7_Total_Energy_ev -1362.24352

PM7_Electronic_Energy_ev -5280.40206

PM7_Dipole_Debye 2.83514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.14

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 139.09

PM7_COSMO_Volue_cubic_ang 128.83

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 10.14

PM7_Energy_Gap_ev 10.197

PM7_Global_Hardness_ev 5.0985

PM7_Global_Softness_ev 0.19613611846621556

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.274625

PM7_Electrophilicity_ev 2.4925686231244484

OPENEYE_Name (2~{S})-2-aminobut-3-enoic acid

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

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

InChI 1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:1,2,4,3,5,7,6/rA:14cCCCCNOOHHHHHHH/rB:d1;;s2s3;s4;d3;s3;s1;s1;s2;s4;s5;s5;s7;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;2.366,.366,0;1.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;2.366,-.134,0;2.799,.616,0;3.25,2.1651,0;

Duplicates DB03214_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03214_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03214_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03214_p0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	RQVLGLPAZTUBKX-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
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	-3.18
logP	0.2846
PSA	63.32
MR	25.3472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.59822
PM7_Total_Energy_ev	-1362.24352
PM7_Electronic_Energy_ev	-5280.40206
PM7_Dipole_Debye	2.83514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.14
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	139.09
PM7_COSMO_Volue_cubic_ang	128.83
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	10.14
PM7_Energy_Gap_ev	10.197
PM7_Global_Hardness_ev	5.0985
PM7_Global_Softness_ev	0.19613611846621556
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.274625
PM7_Electrophilicity_ev	2.4925686231244484
OPENEYE_Name	(2~{S})-2-aminobut-3-enoic acid
SMILES	C=CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)C=C
InChI	1/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(6,7)/F:1,2,4,3,5,7,6/rA:14cCCCCNOOHHHHHHH/rB:d1;;s2s3;s4;d3;s3;s1;s1;s2;s4;s5;s5;s7;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;2.366,.366,0;1.5,2.5981,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;2.366,-.134,0;2.799,.616,0;3.25,2.1651,0;
Duplicates	DB03214_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03214_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03214_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03214_p0.sdf