CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193111 (106532)

Formula C₂H₄NO₂

MW 74.06

InChIKey UFEJKYYYVXYMMS-VTNQNDQINA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.2747

PSA 49.33

MR 16.6905

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.25042

PM7_Total_Energy_ev -1078.11436

PM7_Electronic_Energy_ev -3346.16946

PM7_Dipole_Debye 6.85606

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.364

PM7_LUMO_Energy_ev 7.501

PM7_COSMO_Area_square_ang 102.27

PM7_COSMO_Volue_cubic_ang 86.36

PM7_Electron_Affinity_ev -7.501

PM7_Ionization_Energy_ev 4.364

PM7_Energy_Gap_ev 11.865

PM7_Global_Hardness_ev 5.9325

PM7_Global_Softness_ev 0.1685630004214075

PM7_Chemical_Potential_ev 1.5685

PM7_Electronigativity_ev -1.5685

PM7_Back_Donation_Energy_ev -1.483125

PM7_Electrophilicity_ev 0.20734869363674674

OPENEYE_Name ~{N}-methylcarbamate

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

Canonical_SMILES CNC(=O)O

InChI 1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1/fC2H4NO2/q-1

InChI_3D 1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)

AuxInfo 1/1/N:2,1,3,4,5/E:(4,5)/F:m/E:m/rA:9nCCNO-OHHHH/rB:;s1s2;s1;d1;s2;s2;s2;s3;/rC:;-1.5,-.866,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-1.299,0;

Duplicates ChEBI193111

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193111.sdf

Formula	C₂H₄NO₂
MW	74.06
InChIKey	UFEJKYYYVXYMMS-VTNQNDQINA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.2747
PSA	49.33
MR	16.6905
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.25042
PM7_Total_Energy_ev	-1078.11436
PM7_Electronic_Energy_ev	-3346.16946
PM7_Dipole_Debye	6.85606
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.364
PM7_LUMO_Energy_ev	7.501
PM7_COSMO_Area_square_ang	102.27
PM7_COSMO_Volue_cubic_ang	86.36
PM7_Electron_Affinity_ev	-7.501
PM7_Ionization_Energy_ev	4.364
PM7_Energy_Gap_ev	11.865
PM7_Global_Hardness_ev	5.9325
PM7_Global_Softness_ev	0.1685630004214075
PM7_Chemical_Potential_ev	1.5685
PM7_Electronigativity_ev	-1.5685
PM7_Back_Donation_Energy_ev	-1.483125
PM7_Electrophilicity_ev	0.20734869363674674
OPENEYE_Name	~{N}-methylcarbamate
SMILES	C(=O)(NC)[O-]
Canonical_SMILES	CNC(=O)O
InChI	1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1/fC2H4NO2/q-1
InChI_3D	1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5/E:(4,5)/F:m/E:m/rA:9nCCNO-OHHHH/rB:;s1s2;s1;d1;s2;s2;s2;s3;/rC:;-1.5,-.866,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-1.299,0;
Duplicates	ChEBI193111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193111.sdf