CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49029_t0 (14160)

Formula C₂H₅NO₂

MW 75.07

InChIKey RRUDCFGSUDOHDG-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 0.352

PSA 52.82

MR 17.7143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.45462

PM7_Total_Energy_ev -1088.62935

PM7_Electronic_Energy_ev -3460.29017

PM7_Dipole_Debye 3.26091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 106.03

PM7_COSMO_Volue_cubic_ang 89.61

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 10.659

PM7_Global_Hardness_ev 5.3295

PM7_Global_Softness_ev 0.18763486255746317

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.332375

PM7_Electrophilicity_ev 1.8382495778215593

OPENEYE_Name ethanehydroximic acid

SMILES C(=NO)(C)O

Canonical_SMILES O/N=C(/O)C

InChI 1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h4H

InChI_3D 1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

AuxInfo 1/1/N:2,1,3,4,5/F:m/rA:10nCCNOOHHHHH/rB:s1;w1;s1;s3;s2;s2;s2;s4;s5;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,1.299,0;2,.866,0;

Duplicates ChEBI49029_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49029_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49029_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49029_t0.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	RRUDCFGSUDOHDG-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	0.352
PSA	52.82
MR	17.7143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.45462
PM7_Total_Energy_ev	-1088.62935
PM7_Electronic_Energy_ev	-3460.29017
PM7_Dipole_Debye	3.26091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	106.03
PM7_COSMO_Volue_cubic_ang	89.61
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	10.659
PM7_Global_Hardness_ev	5.3295
PM7_Global_Softness_ev	0.18763486255746317
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.332375
PM7_Electrophilicity_ev	1.8382495778215593
OPENEYE_Name	ethanehydroximic acid
SMILES	C(=NO)(C)O
Canonical_SMILES	O/N=C(/O)C
InChI	1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h4H
InChI_3D	1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
AuxInfo	1/1/N:2,1,3,4,5/F:m/rA:10nCCNOOHHHHH/rB:s1;w1;s1;s3;s2;s2;s2;s4;s5;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,1.299,0;2,.866,0;
Duplicates	ChEBI49029_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49029_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49029_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49029_t0.sdf