CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4480_t0 (1778)

Formula C₄H₇NO₂

MW 101.1

InChIKey FSEUPUDHEBLWJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 0.4255

PSA 49.66

MR 25.9565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.57539

PM7_Total_Energy_ev -1361.46455

PM7_Electronic_Energy_ev -5293.93268

PM7_Dipole_Debye 2.62811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 137.51

PM7_COSMO_Volue_cubic_ang 128.08

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 10.249

PM7_Global_Hardness_ev 5.1245

PM7_Global_Softness_ev 0.19514098936481608

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.281125

PM7_Electrophilicity_ev 2.533332056786028

OPENEYE_Name (3~{Z})-3-hydroxyiminobutan-2-one

SMILES C(=NO)(C(=O)C)C

Canonical_SMILES C/C(=N/O)/C(=O)C

InChI 1/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3

InChI_3D 1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3-

AuxInfo 1/0/N:3,4,1,2,5,6,7/rA:14nCCCCNOOHHHHHHH/rB:s1;s1;s2;w1;d2;s5;s3;s3;s3;s4;s4;s4;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;1.5,.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,.866,0;

Duplicates ChEBI4480_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t0.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	FSEUPUDHEBLWJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	0.4255
PSA	49.66
MR	25.9565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.57539
PM7_Total_Energy_ev	-1361.46455
PM7_Electronic_Energy_ev	-5293.93268
PM7_Dipole_Debye	2.62811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	137.51
PM7_COSMO_Volue_cubic_ang	128.08
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	10.249
PM7_Global_Hardness_ev	5.1245
PM7_Global_Softness_ev	0.19514098936481608
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.281125
PM7_Electrophilicity_ev	2.533332056786028
OPENEYE_Name	(3~{Z})-3-hydroxyiminobutan-2-one
SMILES	C(=NO)(C(=O)C)C
Canonical_SMILES	C/C(=N/O)/C(=O)C
InChI	1/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3
InChI_3D	1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3-
AuxInfo	1/0/N:3,4,1,2,5,6,7/rA:14nCCCCNOOHHHHHHH/rB:s1;s1;s2;w1;d2;s5;s3;s3;s3;s4;s4;s4;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,0,0;0,-1.7321,0;1.5,.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,.866,0;
Duplicates	ChEBI4480_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4480_t0.sdf