CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02688_p0_t0 (2963)

Formula C₃H₅NO₂

MW 87.08

InChIKey UQBOJOOOTLPNST-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 1

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 -3.16

logP 0.2437

PSA 63.32

MR 20.5402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.07694

PM7_Total_Energy_ev -1212.56642

PM7_Electronic_Energy_ev -4188.44226

PM7_Dipole_Debye 2.78555

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 117.92

PM7_COSMO_Volue_cubic_ang 104

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.3596633947877548

OPENEYE_Name 2-aminoprop-2-enoic acid

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

Canonical_SMILES NC(=C)C(=O)O

InChI 1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(5,6)/F:1,2,3,4,6,5/rA:11nCCCNOOHHHHH/rB:d1;s2;s2;d3;s3;s1;s1;s4;s4;s6;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;2,-.866,0;1.25,-1.299,0;1.25,2.1651,0;

Duplicates DB02688_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t0.sdf

Formula	C₃H₅NO₂
MW	87.08
InChIKey	UQBOJOOOTLPNST-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	1
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	-3.16
logP	0.2437
PSA	63.32
MR	20.5402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.07694
PM7_Total_Energy_ev	-1212.56642
PM7_Electronic_Energy_ev	-4188.44226
PM7_Dipole_Debye	2.78555
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	117.92
PM7_COSMO_Volue_cubic_ang	104
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.3596633947877548
OPENEYE_Name	2-aminoprop-2-enoic acid
SMILES	C=C(C(=O)O)N
Canonical_SMILES	NC(=C)C(=O)O
InChI	1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(5,6)/F:1,2,3,4,6,5/rA:11nCCCNOOHHHHH/rB:d1;s2;s2;d3;s3;s1;s1;s4;s4;s6;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;2,-.866,0;1.25,-1.299,0;1.25,2.1651,0;
Duplicates	DB02688_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t0.sdf