CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16775_t0 (5888)

Formula C₃H₅NO₄

MW 119.08

InChIKey DCSLGQYKPBZRHI-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP -0.154

PSA 90.12

MR 24.5078

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.17588

PM7_Total_Energy_ev -1800.8846

PM7_Electronic_Energy_ev -6811.62861

PM7_Dipole_Debye 2.03457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 139.62

PM7_COSMO_Volue_cubic_ang 127.48

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 9.641

PM7_Global_Hardness_ev 4.8205

PM7_Global_Softness_ev 0.20744736023234103

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.205125

PM7_Electrophilicity_ev 2.6846443574318015

OPENEYE_Name ~{N},3-dihydroxy-3-oxo-propan-1-imine oxide

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

Canonical_SMILES OC(=O)CC=[N](O)O

InChI 1/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C3H6NO4/c5-3(6)1-2-4(7)8/h2,7-8H,1H2,(H,5,6)

AuxInfo 1/1/N:3,1,2,4,6,7,5,8/E:(5,6)(7,8)/F:3,1,2,4,7,6,8,5/CRV:4.5/rA:13nCCCN+O-OOOHHHHH/rB:;s1s2;w1;s4;d2;s2;s4;s1;s3;s3;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;0,1.7321,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-3.0311,0;-.25,2.1651,0;

Duplicates ChEBI16775_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16775_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16775_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16775_t0.sdf

Formula	C₃H₅NO₄
MW	119.08
InChIKey	DCSLGQYKPBZRHI-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	-0.154
PSA	90.12
MR	24.5078
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.17588
PM7_Total_Energy_ev	-1800.8846
PM7_Electronic_Energy_ev	-6811.62861
PM7_Dipole_Debye	2.03457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	139.62
PM7_COSMO_Volue_cubic_ang	127.48
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	9.641
PM7_Global_Hardness_ev	4.8205
PM7_Global_Softness_ev	0.20744736023234103
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.205125
PM7_Electrophilicity_ev	2.6846443574318015
OPENEYE_Name	~{N},3-dihydroxy-3-oxo-propan-1-imine oxide
SMILES	C(=[N+]([O-])O)CC(=O)O
Canonical_SMILES	OC(=O)CC=[N](O)O
InChI	1/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C3H6NO4/c5-3(6)1-2-4(7)8/h2,7-8H,1H2,(H,5,6)
AuxInfo	1/1/N:3,1,2,4,6,7,5,8/E:(5,6)(7,8)/F:3,1,2,4,7,6,8,5/CRV:4.5/rA:13nCCCN+O-OOOHHHHH/rB:;s1s2;w1;s4;d2;s2;s4;s1;s3;s3;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;0,1.7321,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-3.0311,0;-.25,2.1651,0;
Duplicates	ChEBI16775_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16775_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16775_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16775_t0.sdf