CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110845_p0_t0 (11738)

Formula C₆H₁₂N₂O

MW 128.17

InChIKey PMWKIHOURGCZOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.4801

PSA 35.83

MR 40.0675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.74059

PM7_Total_Energy_ev -1565.47442

PM7_Electronic_Energy_ev -7882.92196

PM7_Dipole_Debye 1.89999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 167.19

PM7_COSMO_Volue_cubic_ang 165.82

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 9.816

PM7_Global_Hardness_ev 4.908

PM7_Global_Softness_ev 0.20374898125509372

PM7_Chemical_Potential_ev -4.052

PM7_Electronigativity_ev 4.052

PM7_Back_Donation_Energy_ev -1.227

PM7_Electrophilicity_ev 1.6726471067644662

OPENEYE_Name 1-methylpiperidin-4-one oxime

SMILES C1(=NO)CCN(CC1)C

Canonical_SMILES ON=C1CCN(CC1)C

InChI 1/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3

InChI_3D 1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3

AuxInfo 1/0/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/rA:21nCCCCCCNNOHHHHHHHHHHHH/rB:s1;s1;s2;s3;;d1;s4s5s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.866,-2,0;

Duplicates CHEMBL110845_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t0.sdf

Formula	C₆H₁₂N₂O
MW	128.17
InChIKey	PMWKIHOURGCZOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.4801
PSA	35.83
MR	40.0675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.74059
PM7_Total_Energy_ev	-1565.47442
PM7_Electronic_Energy_ev	-7882.92196
PM7_Dipole_Debye	1.89999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	167.19
PM7_COSMO_Volue_cubic_ang	165.82
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	9.816
PM7_Global_Hardness_ev	4.908
PM7_Global_Softness_ev	0.20374898125509372
PM7_Chemical_Potential_ev	-4.052
PM7_Electronigativity_ev	4.052
PM7_Back_Donation_Energy_ev	-1.227
PM7_Electrophilicity_ev	1.6726471067644662
OPENEYE_Name	1-methylpiperidin-4-one oxime
SMILES	C1(=NO)CCN(CC1)C
Canonical_SMILES	ON=C1CCN(CC1)C
InChI	1/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3
InChI_3D	1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3
AuxInfo	1/0/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/rA:21nCCCCCCNNOHHHHHHHHHHHH/rB:s1;s1;s2;s3;;d1;s4s5s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.866,-2,0;
Duplicates	CHEMBL110845_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p0_t0.sdf