CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191058_s0 (104917)

Formula C₁₃H₂₂O

MW 194.32

InChIKey JHJCHCSUEGPIGE-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 2

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 2.94

logP 3.7381

PSA 17.07

MR 61.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.10559

PM7_Total_Energy_ev -2189.88671

PM7_Electronic_Energy_ev -15146.23691

PM7_Dipole_Debye 2.75036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 244.99

PM7_COSMO_Volue_cubic_ang 280.31

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -4.177

PM7_Electronigativity_ev 4.177

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 1.721322908445146

OPENEYE_Name 4-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one

SMILES C1=C(C(C(CC1)(C)C)CCC(=O)C)C

Canonical_SMILES CC(=O)CC[C@H]1C(=CCCC1(C)C)C

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

InChI_3D 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1

AuxInfo 1/0/N:8,9,10,11,4,1,12,13,5,2,3,6,7,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2;s5s6;s2;s3;s7;s7;s3;s6s12;d3;s1;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;-4.5592,.8443,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-5.2035,1.609,0;-1.1275,3.3488,0;1.1275,3.3488,0;-3.5748,1.0198,0;-2.5903,1.1954,0;-4.8994,-.0961,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.8211,1.9312,0;-5.5859,1.2869,0;-5.5257,1.9914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;-2.6781,1.6877,0;

Duplicates ChEBI191058_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191058_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191058_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191058_s0.sdf

Formula	C₁₃H₂₂O
MW	194.32
InChIKey	JHJCHCSUEGPIGE-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	2
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	2.94
logP	3.7381
PSA	17.07
MR	61.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.10559
PM7_Total_Energy_ev	-2189.88671
PM7_Electronic_Energy_ev	-15146.23691
PM7_Dipole_Debye	2.75036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	244.99
PM7_COSMO_Volue_cubic_ang	280.31
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-4.177
PM7_Electronigativity_ev	4.177
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	1.721322908445146
OPENEYE_Name	4-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
SMILES	C1=C(C(C(CC1)(C)C)CCC(=O)C)C
Canonical_SMILES	CC(=O)CC[C@H]1C(=CCCC1(C)C)C
InChI	1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3
InChI_3D	1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1
AuxInfo	1/0/N:8,9,10,11,4,1,12,13,5,2,3,6,7,14/E:(3,4)/rA:36cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s2;s5s6;s2;s3;s7;s7;s3;s6s12;d3;s1;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;-4.5592,.8443,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-5.2035,1.609,0;-1.1275,3.3488,0;1.1275,3.3488,0;-3.5748,1.0198,0;-2.5903,1.1954,0;-4.8994,-.0961,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.8211,1.9312,0;-5.5859,1.2869,0;-5.5257,1.9914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;-2.6781,1.6877,0;
Duplicates	ChEBI191058_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191058_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191058_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191058_s0.sdf