CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191438_s0 (105246)

Formula C₁₅H₂₂O

MW 218.34

InChIKey UWAKTEDKARQVDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

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 3.99

logP 4.1038

PSA 17.07

MR 70.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.96781

PM7_Total_Energy_ev -2435.60683

PM7_Electronic_Energy_ev -17167.28643

PM7_Dipole_Debye 3.03616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 271.56

PM7_COSMO_Volue_cubic_ang 311.81

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.492

PM7_Global_Hardness_ev 4.746

PM7_Global_Softness_ev 0.21070375052675938

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -1.1865

PM7_Electrophilicity_ev 2.0806085124315215

OPENEYE_Name (6~{S})-2-methyl-6-(p-tolyl)heptan-3-one

SMILES c1cc(ccc1C)C(C)CCC(=O)C(C)C

Canonical_SMILES O=C(C(C)C)CC[C@@H](c1ccc(cc1)C)C

InChI 1/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3

InChI_3D 1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3/t13-/m0/s1

AuxInfo 1/0/N:10,11,8,9,1,2,13,3,4,12,15,5,14,6,7,16/E:(1,2)(5,6)(8,9)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;;s7;s12;s6s9s13;s7s10s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;0,-1,0;-1,3.0104,0;2.634,4.3764,0;4.366,3.3764,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;3.5,3.8764,0;3.5,2.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2.384,3.9434,0;2.884,4.8094,0;2.201,4.6264,0;4.616,3.8094,0;4.116,2.9434,0;4.799,3.1264,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;3.75,4.3094,0;

Duplicates ChEBI191438_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191438_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191438_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191438_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	UWAKTEDKARQVDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
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	3.99
logP	4.1038
PSA	17.07
MR	70.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.96781
PM7_Total_Energy_ev	-2435.60683
PM7_Electronic_Energy_ev	-17167.28643
PM7_Dipole_Debye	3.03616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	271.56
PM7_COSMO_Volue_cubic_ang	311.81
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.492
PM7_Global_Hardness_ev	4.746
PM7_Global_Softness_ev	0.21070375052675938
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-1.1865
PM7_Electrophilicity_ev	2.0806085124315215
OPENEYE_Name	(6~{S})-2-methyl-6-(p-tolyl)heptan-3-one
SMILES	c1cc(ccc1C)C(C)CCC(=O)C(C)C
Canonical_SMILES	O=C(C(C)C)CC[C@@H](c1ccc(cc1)C)C
InChI	1/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3
InChI_3D	1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3/t13-/m0/s1
AuxInfo	1/0/N:10,11,8,9,1,2,13,3,4,12,15,5,14,6,7,16/E:(1,2)(5,6)(8,9)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;;s7;s12;s6s9s13;s7s10s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3,3.0104,0;0,-1,0;-1,3.0104,0;2.634,4.3764,0;4.366,3.3764,0;2,3.0104,0;1,3.0104,0;0,3.0104,0;3.5,3.8764,0;3.5,2.1444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;2.384,3.9434,0;2.884,4.8094,0;2.201,4.6264,0;4.616,3.8094,0;4.116,2.9434,0;4.799,3.1264,0;2,2.5104,0;2,3.5104,0;1,2.5104,0;1,3.5104,0;0,3.5104,0;3.75,4.3094,0;
Duplicates	ChEBI191438_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191438_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191438_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191438_s0.sdf