CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15730_t0 (5122)

Formula C₃H₅NO₃

MW 103.08

InChIKey MVGBKLTYYAYYGY-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP -0.0789

PSA 69.89

MR 22.7213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.72387

PM7_Total_Energy_ev -1507.01114

PM7_Electronic_Energy_ev -5459.86009

PM7_Dipole_Debye 1.55874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.657

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 129.99

PM7_COSMO_Volue_cubic_ang 117.24

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 10.657

PM7_Energy_Gap_ev 10.583

PM7_Global_Hardness_ev 5.2915

PM7_Global_Softness_ev 0.18898233015213078

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.322875

PM7_Electrophilicity_ev 2.7202674336199566

OPENEYE_Name (2~{Z})-2-hydroxyiminopropanoic acid

SMILES C(=NO)(C(=O)O)C

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

InChI 1/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2-

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(5,6)/F:3,1,2,4,6,5,7/rA:12nCCCNOOOHHHHH/rB:s1;s1;w1;d2;s2;s4;s3;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;1.5,.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.25,-2.1651,0;2,.866,0;

Duplicates ChEBI15730_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t0.sdf

Formula	C₃H₅NO₃
MW	103.08
InChIKey	MVGBKLTYYAYYGY-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	-0.0789
PSA	69.89
MR	22.7213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.72387
PM7_Total_Energy_ev	-1507.01114
PM7_Electronic_Energy_ev	-5459.86009
PM7_Dipole_Debye	1.55874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.657
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	129.99
PM7_COSMO_Volue_cubic_ang	117.24
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	10.657
PM7_Energy_Gap_ev	10.583
PM7_Global_Hardness_ev	5.2915
PM7_Global_Softness_ev	0.18898233015213078
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.322875
PM7_Electrophilicity_ev	2.7202674336199566
OPENEYE_Name	(2~{Z})-2-hydroxyiminopropanoic acid
SMILES	C(=NO)(C(=O)O)C
Canonical_SMILES	O/N=C(C(=O)O)/C
InChI	1/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2-
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(5,6)/F:3,1,2,4,6,5,7/rA:12nCCCNOOOHHHHH/rB:s1;s1;w1;d2;s2;s4;s3;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;1.5,.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.25,-2.1651,0;2,.866,0;
Duplicates	ChEBI15730_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t0.sdf