CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188972_s0 (103250)

Formula C₁₃H₂₂O

MW 194.32

InChIKey RRVUWHZNUXPZBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 3.01

logP 3.594

PSA 17.07

MR 62.217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.88628

PM7_Total_Energy_ev -2189.91737

PM7_Electronic_Energy_ev -14734.47977

PM7_Dipole_Debye 3.60953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 253.45

PM7_COSMO_Volue_cubic_ang 281.85

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.4622951612903226

OPENEYE_Name (5~{R})-2-isobutyl-5-isopropyl-cyclohex-2-en-1-one

SMILES C1=C(C(=O)CC(C1)C(C)C)CC(C)C

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

InChI 1/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3

InChI_3D 1S/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:9,10,7,8,4,1,11,5,13,12,6,2,3,14/E:(1,2)(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;;;;;s2;s6s7s8;s9s10s11;d3;s1;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;1,-2,0;-1,-2,0;0,-1,0;-1.1275,3.3488,0;0,-2,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;-1.5099,3.0266,0;0,-2.5,0;

Duplicates ChEBI188972_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188972_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188972_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188972_s0.sdf

Formula	C₁₃H₂₂O
MW	194.32
InChIKey	RRVUWHZNUXPZBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	3.01
logP	3.594
PSA	17.07
MR	62.217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.88628
PM7_Total_Energy_ev	-2189.91737
PM7_Electronic_Energy_ev	-14734.47977
PM7_Dipole_Debye	3.60953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	253.45
PM7_COSMO_Volue_cubic_ang	281.85
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.4622951612903226
OPENEYE_Name	(5~{R})-2-isobutyl-5-isopropyl-cyclohex-2-en-1-one
SMILES	C1=C(C(=O)CC(C1)C(C)C)CC(C)C
Canonical_SMILES	CC(CC1=CC[C@H](CC1=O)C(C)C)C
InChI	1/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3
InChI_3D	1S/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:9,10,7,8,4,1,11,5,13,12,6,2,3,14/E:(1,2)(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;;;;;s2;s6s7s8;s9s10s11;d3;s1;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;1,-2,0;-1,-2,0;0,-1,0;-1.1275,3.3488,0;0,-2,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;-1.5099,3.0266,0;0,-2.5,0;
Duplicates	ChEBI188972_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188972_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188972_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188972_s0.sdf