CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186641 (101148)

Formula C₈H₁₂O

MW 124.18

InChIKey FRJKTQQNQDTORT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.0758

PSA 17.07

MR 38.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.78551

PM7_Total_Energy_ev -1440.34019

PM7_Electronic_Energy_ev -7326.7762

PM7_Dipole_Debye 4.19126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 168.03

PM7_COSMO_Volue_cubic_ang 168.47

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.699

PM7_Global_Hardness_ev 4.8495

PM7_Global_Softness_ev 0.20620682544592225

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.212375

PM7_Electrophilicity_ev 2.3503299566965667

OPENEYE_Name 2,3-dimethylcyclohex-2-en-1-one

SMILES C1(=C(CCCC1=O)C)C

Canonical_SMILES CC1=C(C)CCCC1=O

InChI 1/C8H12O/c1-6-4-3-5-8(9)7(6)2/h3-5H2,1-2H3

InChI_3D 1S/C8H12O/c1-6-4-3-5-8(9)7(6)2/h3-5H2,1-2H3

AuxInfo 1/0/N:8,7,6,4,5,2,1,3,9/rA:21nCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;s2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-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;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;

Duplicates ChEBI186641

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186641.sdf

Formula	C₈H₁₂O
MW	124.18
InChIKey	FRJKTQQNQDTORT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.0758
PSA	17.07
MR	38.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.78551
PM7_Total_Energy_ev	-1440.34019
PM7_Electronic_Energy_ev	-7326.7762
PM7_Dipole_Debye	4.19126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	168.03
PM7_COSMO_Volue_cubic_ang	168.47
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.699
PM7_Global_Hardness_ev	4.8495
PM7_Global_Softness_ev	0.20620682544592225
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.212375
PM7_Electrophilicity_ev	2.3503299566965667
OPENEYE_Name	2,3-dimethylcyclohex-2-en-1-one
SMILES	C1(=C(CCCC1=O)C)C
Canonical_SMILES	CC1=C(C)CCCC1=O
InChI	1/C8H12O/c1-6-4-3-5-8(9)7(6)2/h3-5H2,1-2H3
InChI_3D	1S/C8H12O/c1-6-4-3-5-8(9)7(6)2/h3-5H2,1-2H3
AuxInfo	1/0/N:8,7,6,4,5,2,1,3,9/rA:21nCCCCCCCCOHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s1;s2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-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;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;
Duplicates	ChEBI186641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186641.sdf