CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28465_t0 (8227)

Formula C₂H₅NO

MW 59.07

InChIKey FZENGILVLUJGJX-UHFFFAOYNA-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 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.4663

PSA 32.59

MR 16.1425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.85457

PM7_Total_Energy_ev -793.40241

PM7_Electronic_Energy_ev -2328.65102

PM7_Dipole_Debye 1.32073

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.239

PM7_LUMO_Energy_ev 0.691

PM7_COSMO_Area_square_ang 98.03

PM7_COSMO_Volue_cubic_ang 78.94

PM7_Electron_Affinity_ev -0.691

PM7_Ionization_Energy_ev 10.239

PM7_Energy_Gap_ev 10.93

PM7_Global_Hardness_ev 5.465

PM7_Global_Softness_ev 0.18298261665141813

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.36625

PM7_Electrophilicity_ev 2.0851853613906677

OPENEYE_Name (1~{E})-acetaldehyde oxime

SMILES C(=NO)C

Canonical_SMILES C/C=N/O

InChI 1/C2H5NO/c1-2-3-4/h2,4H,1H3

InChI_3D 1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+

AuxInfo 1/0/N:2,1,3,4/rA:9nCCNOHHHHH/rB:s1;w1;s3;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,2.1651,0;

Duplicates ChEBI28465_t0;ChEBI47841_t1;ChEBI50718_t0;ChEBI50719_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t0.sdf

Formula	C₂H₅NO
MW	59.07
InChIKey	FZENGILVLUJGJX-UHFFFAOYNA-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	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.4663
PSA	32.59
MR	16.1425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.85457
PM7_Total_Energy_ev	-793.40241
PM7_Electronic_Energy_ev	-2328.65102
PM7_Dipole_Debye	1.32073
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.239
PM7_LUMO_Energy_ev	0.691
PM7_COSMO_Area_square_ang	98.03
PM7_COSMO_Volue_cubic_ang	78.94
PM7_Electron_Affinity_ev	-0.691
PM7_Ionization_Energy_ev	10.239
PM7_Energy_Gap_ev	10.93
PM7_Global_Hardness_ev	5.465
PM7_Global_Softness_ev	0.18298261665141813
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.36625
PM7_Electrophilicity_ev	2.0851853613906677
OPENEYE_Name	(1~{E})-acetaldehyde oxime
SMILES	C(=NO)C
Canonical_SMILES	C/C=N/O
InChI	1/C2H5NO/c1-2-3-4/h2,4H,1H3
InChI_3D	1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
AuxInfo	1/0/N:2,1,3,4/rA:9nCCNOHHHHH/rB:s1;w1;s3;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,2.1651,0;
Duplicates	ChEBI28465_t0;ChEBI47841_t1;ChEBI50718_t0;ChEBI50719_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28465_t0.sdf