CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49028_s0_t0 (14159)

Formula C₂H₅NO

MW 59.07

InChIKey DLFVBJFMPXGRIB-ICLDPWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 0.6413

PSA 44.08

MR 16.8905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.67781

PM7_Total_Energy_ev -794.52583

PM7_Electronic_Energy_ev -2394.97265

PM7_Dipole_Debye 2.44239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev 0.911

PM7_COSMO_Area_square_ang 95.45

PM7_COSMO_Volue_cubic_ang 78.21

PM7_Electron_Affinity_ev -0.911

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 11.742

PM7_Global_Hardness_ev 5.871

PM7_Global_Softness_ev 0.170328734457503

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -1.46775

PM7_Electrophilicity_ev 2.095179696814853

OPENEYE_Name ethanimidic acid

SMILES C(=N)(C)O

Canonical_SMILES CC(=N)O

InChI 1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3-4H

InChI_3D 1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

AuxInfo 1/1/N:2,1,3,4/F:m/rA:9nCCNOHHHHH/rB:s1;w1;s1;s2;s2;s2;s3;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;

Duplicates ChEBI49028_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49028_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49028_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49028_s0_t0.sdf

Formula	C₂H₅NO
MW	59.07
InChIKey	DLFVBJFMPXGRIB-ICLDPWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	0.6413
PSA	44.08
MR	16.8905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.67781
PM7_Total_Energy_ev	-794.52583
PM7_Electronic_Energy_ev	-2394.97265
PM7_Dipole_Debye	2.44239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	0.911
PM7_COSMO_Area_square_ang	95.45
PM7_COSMO_Volue_cubic_ang	78.21
PM7_Electron_Affinity_ev	-0.911
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	11.742
PM7_Global_Hardness_ev	5.871
PM7_Global_Softness_ev	0.170328734457503
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-1.46775
PM7_Electrophilicity_ev	2.095179696814853
OPENEYE_Name	ethanimidic acid
SMILES	C(=N)(C)O
Canonical_SMILES	CC(=N)O
InChI	1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3-4H
InChI_3D	1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
AuxInfo	1/1/N:2,1,3,4/F:m/rA:9nCCNOHHHHH/rB:s1;w1;s1;s2;s2;s2;s3;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;
Duplicates	ChEBI49028_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49028_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49028_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49028_s0_t0.sdf