CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105473_t0 (5675)

Formula C₈H₁₃NO

MW 139.2

InChIKey HDBBSYGKENOSGO-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 2

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 2.32

logP 2.3369

PSA 32.59

MR 42.3965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.5001

PM7_Total_Energy_ev -1638.61297

PM7_Electronic_Energy_ev -8585.7952

PM7_Dipole_Debye 1.71493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 185.11

PM7_COSMO_Volue_cubic_ang 185.64

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 9.909

PM7_Global_Hardness_ev 4.9545

PM7_Global_Softness_ev 0.20183671409829448

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.238625

PM7_Electrophilicity_ev 1.9845383237460894

OPENEYE_Name 1-(cyclohexen-1-yl)ethanone oxime

SMILES C1=C(CCCC1)C(=NO)C

Canonical_SMILES O/N=C(/C1=CCCCC1)C

InChI 1/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,10H,2-4,6H2,1H3

InChI_3D 1S/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,10H,2-4,6H2,1H3/b9-7+

AuxInfo 1/0/N:8,6,4,7,1,5,3,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;s3;w3;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;-3.4648,-.0063,0;0,-.5,0;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;-.3221,2.3928,0;.3221,2.3928,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-3.8982,.2431,0;

Duplicates CHEMBL105473_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t0.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	HDBBSYGKENOSGO-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	2
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	2.32
logP	2.3369
PSA	32.59
MR	42.3965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.5001
PM7_Total_Energy_ev	-1638.61297
PM7_Electronic_Energy_ev	-8585.7952
PM7_Dipole_Debye	1.71493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	185.11
PM7_COSMO_Volue_cubic_ang	185.64
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	9.909
PM7_Global_Hardness_ev	4.9545
PM7_Global_Softness_ev	0.20183671409829448
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.238625
PM7_Electrophilicity_ev	1.9845383237460894
OPENEYE_Name	1-(cyclohexen-1-yl)ethanone oxime
SMILES	C1=C(CCCC1)C(=NO)C
Canonical_SMILES	O/N=C(/C1=CCCCC1)C
InChI	1/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,10H,2-4,6H2,1H3
InChI_3D	1S/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,10H,2-4,6H2,1H3/b9-7+
AuxInfo	1/0/N:8,6,4,7,1,5,3,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;s3;w3;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;-3.4648,-.0063,0;0,-.5,0;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;-.3221,2.3928,0;.3221,2.3928,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-3.8982,.2431,0;
Duplicates	CHEMBL105473_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t0.sdf