CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106818_s0_t0 (7233)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey FXKFXOGPMUJIIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 1.43

logP 1.7619

PSA 49.66

MR 47.4035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.18675

PM7_Total_Energy_ev -2056.47918

PM7_Electronic_Energy_ev -11174.69604

PM7_Dipole_Debye 3.42561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 205.09

PM7_COSMO_Volue_cubic_ang 214.4

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.344758669592208

OPENEYE_Name (1~{E},4~{R})-4-acetylcyclohexene-1-carbaldehyde oxime

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

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

InChI 1/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h2,6,9,12H,3-5H2,1H3

InChI_3D 1S/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h2,6,9,12H,3-5H2,1H3/b10-6+/t9-/m0/s1

AuxInfo 1/0/N:9,1,6,5,7,3,4,2,8,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s4s5s7;s4;w3;d4;s10;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;.866,-1.5,0;-2.112,3.1732,0;.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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;1.299,-2.75,0;

Duplicates CHEMBL106818_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	FXKFXOGPMUJIIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	1.43
logP	1.7619
PSA	49.66
MR	47.4035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.18675
PM7_Total_Energy_ev	-2056.47918
PM7_Electronic_Energy_ev	-11174.69604
PM7_Dipole_Debye	3.42561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	205.09
PM7_COSMO_Volue_cubic_ang	214.4
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.344758669592208
OPENEYE_Name	(1~{E},4~{R})-4-acetylcyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)C(=O)C)C=NO
Canonical_SMILES	O/N=C/C1=CC[C@@H](CC1)C(=O)C
InChI	1/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h2,6,9,12H,3-5H2,1H3
InChI_3D	1S/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h2,6,9,12H,3-5H2,1H3/b10-6+/t9-/m0/s1
AuxInfo	1/0/N:9,1,6,5,7,3,4,2,8,10,11,12/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s2;;s1;s2;s6;s4s5s7;s4;w3;d4;s10;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;.866,-1.5,0;-2.112,3.1732,0;.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;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;1.299,-2.75,0;
Duplicates	CHEMBL106818_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t0.sdf