CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104456_t0 (4631)

Formula C₄H₇NO

MW 85.11

InChIKey RNQUXGAIVHPEHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 3

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 1.63

logP 1.0225

PSA 32.59

MR 25.2825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.86689

PM7_Total_Energy_ev -1065.55682

PM7_Electronic_Energy_ev -3904.80121

PM7_Dipole_Debye 0.72207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 131.48

PM7_COSMO_Volue_cubic_ang 117.72

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.589

PM7_Global_Hardness_ev 4.7945

PM7_Global_Softness_ev 0.20857232245281052

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.198625

PM7_Electrophilicity_ev 2.5785542027322976

OPENEYE_Name (1~{E})-2-methylprop-2-enal oxime

SMILES C=C(C=NO)C

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

InChI 1/C4H7NO/c1-4(2)3-5-6/h3,6H,1H2,2H3

InChI_3D 1S/C4H7NO/c1-4(2)3-5-6/h3,6H,1H2,2H3/b5-3+

AuxInfo 1/0/N:1,4,2,3,5,6/rA:13nCCCCNOHHHHHHH/rB:;d1s2;s3;w2;s5;s1;s1;s2;s4;s4;s4;s6;/rC:;1.5,.866,0;1,0,0;1.5,-.866,0;1,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;2,.866,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.25,3.0311,0;

Duplicates CHEMBL104456_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t0.sdf

Formula	C₄H₇NO
MW	85.11
InChIKey	RNQUXGAIVHPEHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	3
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	1.63
logP	1.0225
PSA	32.59
MR	25.2825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.86689
PM7_Total_Energy_ev	-1065.55682
PM7_Electronic_Energy_ev	-3904.80121
PM7_Dipole_Debye	0.72207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	131.48
PM7_COSMO_Volue_cubic_ang	117.72
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.589
PM7_Global_Hardness_ev	4.7945
PM7_Global_Softness_ev	0.20857232245281052
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.198625
PM7_Electrophilicity_ev	2.5785542027322976
OPENEYE_Name	(1~{E})-2-methylprop-2-enal oxime
SMILES	C=C(C=NO)C
Canonical_SMILES	CC(=C)/C=N/O
InChI	1/C4H7NO/c1-4(2)3-5-6/h3,6H,1H2,2H3
InChI_3D	1S/C4H7NO/c1-4(2)3-5-6/h3,6H,1H2,2H3/b5-3+
AuxInfo	1/0/N:1,4,2,3,5,6/rA:13nCCCCNOHHHHHHH/rB:;d1s2;s3;w2;s5;s1;s1;s2;s4;s4;s4;s6;/rC:;1.5,.866,0;1,0,0;1.5,-.866,0;1,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;2,.866,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.25,3.0311,0;
Duplicates	CHEMBL104456_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104456_t0.sdf