CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02688_p7_t0 (2965)

Formula C₃H₅NO₂

MW 87.08

InChIKey UQBOJOOOTLPNST-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -1.1734

PSA 64.94

MR 21.7979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.4391

PM7_Total_Energy_ev -1211.1587

PM7_Electronic_Energy_ev -4174.66007

PM7_Dipole_Debye 11.5437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 117.91

PM7_COSMO_Volue_cubic_ang 103.73

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.753439983489268

OPENEYE_Name 2-azaniumylprop-2-enoate

SMILES C=C(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)C(=C)[NH3+]

InChI 1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h4H

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

AuxInfo 1/1/N:1,2,3,4,5,6/E:(5,6)/F:m/E:m/rA:11nCCCN+OO-HHHHH/rB:d1;s2;s2;d3;s3;s1;s1;s4;s4;s4;/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;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;

Duplicates DB02688_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p7_t0.sdf

Formula	C₃H₅NO₂
MW	87.08
InChIKey	UQBOJOOOTLPNST-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-1.1734
PSA	64.94
MR	21.7979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.4391
PM7_Total_Energy_ev	-1211.1587
PM7_Electronic_Energy_ev	-4174.66007
PM7_Dipole_Debye	11.5437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	117.91
PM7_COSMO_Volue_cubic_ang	103.73
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.753439983489268
OPENEYE_Name	2-azaniumylprop-2-enoate
SMILES	C=C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)C(=C)[NH3+]
InChI	1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h4H
InChI_3D	1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(5,6)/F:m/E:m/rA:11nCCCN+OO-HHHHH/rB:d1;s2;s2;d3;s3;s1;s1;s4;s4;s4;/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;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;
Duplicates	DB02688_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p7_t0.sdf