CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02688_p0_t1 (2964)

Formula C₃H₄NO₂

MW 86.07

InChIKey DUAWRLXHCUAWMK-RDCNJFQUNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.2104

PSA 61.15

MR 21.8975

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.75114

PM7_Total_Energy_ev -1200.76217

PM7_Electronic_Energy_ev -3976.18945

PM7_Dipole_Debye 4.50415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.804

PM7_LUMO_Energy_ev 4.721

PM7_COSMO_Area_square_ang 115.87

PM7_COSMO_Volue_cubic_ang 102.36

PM7_Electron_Affinity_ev -4.721

PM7_Ionization_Energy_ev 4.804

PM7_Energy_Gap_ev 9.525

PM7_Global_Hardness_ev 4.7625

PM7_Global_Softness_ev 0.2099737532808399

PM7_Chemical_Potential_ev -0.0415

PM7_Electronigativity_ev 0.0415

PM7_Back_Donation_Energy_ev -1.190625

PM7_Electrophilicity_ev 0.00018081364829396326

OPENEYE_Name 2-iminopropanoate

SMILES C(=N)(C(=O)[O-])C

Canonical_SMILES CC(=N)C(=O)O

InChI 1/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1/fC3H4NO2/q-1

InChI_3D 1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/b4-2-

AuxInfo 1/1/N:3,1,2,4,5,6/E:(5,6)/F:m/E:m/rA:10nCCCNO-OHHHH/rB:s1;s1;w1;s2;d2;s3;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,.433,0;

Duplicates DB02688_p0_t1;DB02688_p7_t1;DB04212_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t1.sdf

Formula	C₃H₄NO₂
MW	86.07
InChIKey	DUAWRLXHCUAWMK-RDCNJFQUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.2104
PSA	61.15
MR	21.8975
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.75114
PM7_Total_Energy_ev	-1200.76217
PM7_Electronic_Energy_ev	-3976.18945
PM7_Dipole_Debye	4.50415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.804
PM7_LUMO_Energy_ev	4.721
PM7_COSMO_Area_square_ang	115.87
PM7_COSMO_Volue_cubic_ang	102.36
PM7_Electron_Affinity_ev	-4.721
PM7_Ionization_Energy_ev	4.804
PM7_Energy_Gap_ev	9.525
PM7_Global_Hardness_ev	4.7625
PM7_Global_Softness_ev	0.2099737532808399
PM7_Chemical_Potential_ev	-0.0415
PM7_Electronigativity_ev	0.0415
PM7_Back_Donation_Energy_ev	-1.190625
PM7_Electrophilicity_ev	0.00018081364829396326
OPENEYE_Name	2-iminopropanoate
SMILES	C(=N)(C(=O)[O-])C
Canonical_SMILES	CC(=N)C(=O)O
InChI	1/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1/fC3H4NO2/q-1
InChI_3D	1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/b4-2-
AuxInfo	1/1/N:3,1,2,4,5,6/E:(5,6)/F:m/E:m/rA:10nCCCNO-OHHHH/rB:s1;s1;w1;s2;d2;s3;s3;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.25,.433,0;
Duplicates	DB02688_p0_t1;DB02688_p7_t1;DB04212_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02688_p0_t1.sdf