CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192420 (106038)

Formula C₃H₆NO₃

MW 104.09

InChIKey NAKQZVSKNSYXTI-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 0.5126

PSA 58.56

MR 21.7402

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.29566

PM7_Total_Energy_ev -1521.06043

PM7_Electronic_Energy_ev -5572.6717

PM7_Dipole_Debye 10.89249

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.198

PM7_LUMO_Energy_ev 5.75

PM7_COSMO_Area_square_ang 136.28

PM7_COSMO_Volue_cubic_ang 120.19

PM7_Electron_Affinity_ev -5.75

PM7_Ionization_Energy_ev 2.198

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev 1.776

PM7_Electronigativity_ev -1.776

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 0.3968515349773528

OPENEYE_Name ethyl ~{N}-oxidocarbamate

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

Canonical_SMILES CCOC(=O)NO

InChI 1/C3H6NO3/c1-2-7-3(5)4-6/h2H2,1H3,(H-,4,5,6)/q-1/f/h4H

InChI_3D 1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)

AuxInfo 1/2/N:2,3,1,4,6,5,7/F:m/CRV:6-1/rA:13nCCCNO-OOHHHHHH/rB:;s2;s1;s4;d1;s1s3;s2;s2;s2;s3;s3;s4;/rC:;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;0,-1.7321,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-1,-.866,0;

Duplicates ChEBI192420

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192420.sdf

Formula	C₃H₆NO₃
MW	104.09
InChIKey	NAKQZVSKNSYXTI-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	0.5126
PSA	58.56
MR	21.7402
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.29566
PM7_Total_Energy_ev	-1521.06043
PM7_Electronic_Energy_ev	-5572.6717
PM7_Dipole_Debye	10.89249
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.198
PM7_LUMO_Energy_ev	5.75
PM7_COSMO_Area_square_ang	136.28
PM7_COSMO_Volue_cubic_ang	120.19
PM7_Electron_Affinity_ev	-5.75
PM7_Ionization_Energy_ev	2.198
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	1.776
PM7_Electronigativity_ev	-1.776
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	0.3968515349773528
OPENEYE_Name	ethyl ~{N}-oxidocarbamate
SMILES	C(=O)(N[O-])OCC
Canonical_SMILES	CCOC(=O)NO
InChI	1/C3H6NO3/c1-2-7-3(5)4-6/h2H2,1H3,(H-,4,5,6)/q-1/f/h4H
InChI_3D	1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)
AuxInfo	1/2/N:2,3,1,4,6,5,7/F:m/CRV:6-1/rA:13nCCCNO-OOHHHHHH/rB:;s2;s1;s4;d1;s1s3;s2;s2;s2;s3;s3;s4;/rC:;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;0,-1.7321,0;1,0,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-1,-.866,0;
Duplicates	ChEBI192420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192420.sdf