CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03720_p0_t0 (4007)

Formula C₄H₇NO₂

MW 101.1

InChIKey PAWSVPVNIXFKOS-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 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP 0.6338

PSA 63.32

MR 25.3472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.05374

PM7_Total_Energy_ev -1362.65257

PM7_Electronic_Energy_ev -5263.71776

PM7_Dipole_Debye 2.61798

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 135.43

PM7_COSMO_Volue_cubic_ang 123.33

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.167893593951471

OPENEYE_Name (~{Z})-2-aminobut-2-enoic acid

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

Canonical_SMILES C/C=C(/C(=O)O)N

InChI 1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-

AuxInfo 1/1/N:4,1,2,3,5,6,7/E:(6,7)/F:4,1,2,3,5,7,6/rA:14nCCCCNOOHHHHHHH/rB:w1;s2;s1;s2;d3;s3;s1;s4;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.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;-1.75,-.433,0;-1.75,-1.299,0;1.25,-2.1651,0;

Duplicates DB03720_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	PAWSVPVNIXFKOS-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	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	0.6338
PSA	63.32
MR	25.3472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.05374
PM7_Total_Energy_ev	-1362.65257
PM7_Electronic_Energy_ev	-5263.71776
PM7_Dipole_Debye	2.61798
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	135.43
PM7_COSMO_Volue_cubic_ang	123.33
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.167893593951471
OPENEYE_Name	(~{Z})-2-aminobut-2-enoic acid
SMILES	C(=C(C(=O)O)N)C
Canonical_SMILES	C/C=C(/C(=O)O)N
InChI	1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-
AuxInfo	1/1/N:4,1,2,3,5,6,7/E:(6,7)/F:4,1,2,3,5,7,6/rA:14nCCCCNOOHHHHHHH/rB:w1;s2;s1;s2;d3;s3;s1;s4;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.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;-1.75,-.433,0;-1.75,-1.299,0;1.25,-2.1651,0;
Duplicates	DB03720_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03720_p0_t0.sdf