CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185681 (100282)

Formula C₂H₅NO₃

MW 91.07

InChIKey AWMWFDZRWWNCQN-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.4053

PSA 69.56

MR 17.8523

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.66966

PM7_Total_Energy_ev -1385.65805

PM7_Electronic_Energy_ev -4662.76889

PM7_Dipole_Debye 1.85893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.182

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 116.17

PM7_COSMO_Volue_cubic_ang 99.31

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 10.182

PM7_Energy_Gap_ev 11.191

PM7_Global_Hardness_ev 5.5955

PM7_Global_Softness_ev 0.17871503887052095

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.398875

PM7_Electrophilicity_ev 1.8797231927441693

OPENEYE_Name hydroxymethylcarbamic acid

SMILES C(=O)(NCO)O

Canonical_SMILES OCNC(=O)O

InChI 1/C2H5NO3/c4-1-3-2(5)6/h3-4H,1H2,(H,5,6)/f/h5H

InChI_3D 1S/C2H5NO3/c4-1-3-2(5)6/h3-4H,1H2,(H,5,6)

AuxInfo 1/1/N:2,1,3,6,4,5/E:(5,6)/F:2,1,3,6,5,4/rA:11nCCNOOOHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s5;s6;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.5,-2.5981,0;.433,-1.4821,0;-.433,-1.9821,0;-1,-.866,0;-.25,1.299,0;1,-2.5981,0;

Duplicates ChEBI185681

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185681.sdf

Formula	C₂H₅NO₃
MW	91.07
InChIKey	AWMWFDZRWWNCQN-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.4053
PSA	69.56
MR	17.8523
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.66966
PM7_Total_Energy_ev	-1385.65805
PM7_Electronic_Energy_ev	-4662.76889
PM7_Dipole_Debye	1.85893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.182
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	116.17
PM7_COSMO_Volue_cubic_ang	99.31
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	10.182
PM7_Energy_Gap_ev	11.191
PM7_Global_Hardness_ev	5.5955
PM7_Global_Softness_ev	0.17871503887052095
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.398875
PM7_Electrophilicity_ev	1.8797231927441693
OPENEYE_Name	hydroxymethylcarbamic acid
SMILES	C(=O)(NCO)O
Canonical_SMILES	OCNC(=O)O
InChI	1/C2H5NO3/c4-1-3-2(5)6/h3-4H,1H2,(H,5,6)/f/h5H
InChI_3D	1S/C2H5NO3/c4-1-3-2(5)6/h3-4H,1H2,(H,5,6)
AuxInfo	1/1/N:2,1,3,6,4,5/E:(5,6)/F:2,1,3,6,5,4/rA:11nCCNOOOHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;s5;s6;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;.5,-2.5981,0;.433,-1.4821,0;-.433,-1.9821,0;-1,-.866,0;-.25,1.299,0;1,-2.5981,0;
Duplicates	ChEBI185681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185681.sdf