CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45379 (13516)

Formula C₂H₅NO₂

MW 75.07

InChIKey UFEJKYYYVXYMMS-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 -0.87

logP 0.2747

PSA 49.33

MR 16.6905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.07941

PM7_Total_Energy_ev -1090.47781

PM7_Electronic_Energy_ev -3501.45208

PM7_Dipole_Debye 2.87658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev 1.243

PM7_COSMO_Area_square_ang 105.57

PM7_COSMO_Volue_cubic_ang 88.22

PM7_Electron_Affinity_ev -1.243

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 11.334

PM7_Global_Hardness_ev 5.667

PM7_Global_Softness_ev 0.1764602082230457

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.41675

PM7_Electrophilicity_ev 1.7268198341274044

OPENEYE_Name methylcarbamic acid

SMILES C(=O)(NC)O

Canonical_SMILES CNC(=O)O

InChI 1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/f/h4H

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:2,1,3,5,4/rA:10nCCNOOHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s5;/rC:;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-1.299,0;-.25,1.299,0;

Duplicates ChEBI45379

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45379.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45379.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45379.sdf

Formula	C₂H₅NO₂
MW	75.07
InChIKey	UFEJKYYYVXYMMS-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	-0.87
logP	0.2747
PSA	49.33
MR	16.6905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.07941
PM7_Total_Energy_ev	-1090.47781
PM7_Electronic_Energy_ev	-3501.45208
PM7_Dipole_Debye	2.87658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	1.243
PM7_COSMO_Area_square_ang	105.57
PM7_COSMO_Volue_cubic_ang	88.22
PM7_Electron_Affinity_ev	-1.243
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	11.334
PM7_Global_Hardness_ev	5.667
PM7_Global_Softness_ev	0.1764602082230457
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.41675
PM7_Electrophilicity_ev	1.7268198341274044
OPENEYE_Name	methylcarbamic acid
SMILES	C(=O)(NC)O
Canonical_SMILES	CNC(=O)O
InChI	1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/f/h4H
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:2,1,3,5,4/rA:10nCCNOOHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s5;/rC:;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI45379
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45379.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45379.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045250-0000045499/ChEBI45379.sdf