CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108228_s0_t0 (8791)

Formula C₈H₁₃NO

MW 139.2

InChIKey KVSAALNEABNKAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

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 2.38

logP 2.1928

PSA 32.59

MR 42.3965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.53062

PM7_Total_Energy_ev -1638.48817

PM7_Electronic_Energy_ev -8452.7662

PM7_Dipole_Debye 1.5513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 187.05

PM7_COSMO_Volue_cubic_ang 187.24

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.338755253564919

OPENEYE_Name (1~{E},4~{S})-4-methylcyclohexene-1-carbaldehyde oxime

SMILES C1=C(CCC(C1)C)C=NO

Canonical_SMILES O/N=C/C1=CC[C@H](CC1)C

InChI 1/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h4,6-7,10H,2-3,5H2,1H3

InChI_3D 1S/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h4,6-7,10H,2-3,5H2,1H3/b9-6+/t7-/m1/s1

AuxInfo 1/0/N:8,4,6,1,5,3,7,2,9,10/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;s7;w3;s9;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.299,-2.75,0;

Duplicates CHEMBL108228_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t0.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	KVSAALNEABNKAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
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	2.38
logP	2.1928
PSA	32.59
MR	42.3965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.53062
PM7_Total_Energy_ev	-1638.48817
PM7_Electronic_Energy_ev	-8452.7662
PM7_Dipole_Debye	1.5513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	187.05
PM7_COSMO_Volue_cubic_ang	187.24
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.338755253564919
OPENEYE_Name	(1~{E},4~{S})-4-methylcyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)C)C=NO
Canonical_SMILES	O/N=C/C1=CC[C@H](CC1)C
InChI	1/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h4,6-7,10H,2-3,5H2,1H3
InChI_3D	1S/C8H13NO/c1-7-2-4-8(5-3-7)6-9-10/h4,6-7,10H,2-3,5H2,1H3/b9-6+/t7-/m1/s1
AuxInfo	1/0/N:8,4,6,1,5,3,7,2,9,10/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;s7;w3;s9;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s10;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.299,-2.75,0;
Duplicates	CHEMBL108228_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108228_s0_t0.sdf