CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17628_p7 (6513)

Formula C₂H₆NO

MW 60.08

InChIKey LYIIBVSRGJSHAV-NPTWPDFXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -1.5728

PSA 44.71

MR 15.8931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.97502

PM7_Total_Energy_ev -800.71362

PM7_Electronic_Energy_ev -2525.02205

PM7_Dipole_Debye 6.54236

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.54

PM7_LUMO_Energy_ev -4.695

PM7_COSMO_Area_square_ang 97.44

PM7_COSMO_Volue_cubic_ang 80.84

PM7_Electron_Affinity_ev 4.695

PM7_Ionization_Energy_ev 15.54

PM7_Energy_Gap_ev 10.845

PM7_Global_Hardness_ev 5.4225

PM7_Global_Softness_ev 0.18441678192715538

PM7_Chemical_Potential_ev -10.1175

PM7_Electronigativity_ev 10.1175

PM7_Back_Donation_Energy_ev -1.355625

PM7_Electrophilicity_ev 9.438801867219917

OPENEYE_Name 2-oxoethylammonium

SMILES C(=O)C[NH3+]

Canonical_SMILES C([NH3+])C=O

InChI 1/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1/fC2H6NO/h3H/q+1

InChI_3D 1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1

AuxInfo 1/1/N:2,1,3,4/F:m/rA:10nCCN+OHHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI17628_p7;ChEBI58213

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p7.sdf

Formula	C₂H₆NO
MW	60.08
InChIKey	LYIIBVSRGJSHAV-NPTWPDFXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-1.5728
PSA	44.71
MR	15.8931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.97502
PM7_Total_Energy_ev	-800.71362
PM7_Electronic_Energy_ev	-2525.02205
PM7_Dipole_Debye	6.54236
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.54
PM7_LUMO_Energy_ev	-4.695
PM7_COSMO_Area_square_ang	97.44
PM7_COSMO_Volue_cubic_ang	80.84
PM7_Electron_Affinity_ev	4.695
PM7_Ionization_Energy_ev	15.54
PM7_Energy_Gap_ev	10.845
PM7_Global_Hardness_ev	5.4225
PM7_Global_Softness_ev	0.18441678192715538
PM7_Chemical_Potential_ev	-10.1175
PM7_Electronigativity_ev	10.1175
PM7_Back_Donation_Energy_ev	-1.355625
PM7_Electrophilicity_ev	9.438801867219917
OPENEYE_Name	2-oxoethylammonium
SMILES	C(=O)C[NH3+]
Canonical_SMILES	C([NH3+])C=O
InChI	1/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1/fC2H6NO/h3H/q+1
InChI_3D	1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1
AuxInfo	1/1/N:2,1,3,4/F:m/rA:10nCCN+OHHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI17628_p7;ChEBI58213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17628_p7.sdf