CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18015 (6768)

Formula C₁₃H₂₂O

MW 194.32

InChIKey QJJDNZGPQDGNDX-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 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 2.53

logP 3.8822

PSA 17.07

MR 61.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.13205

PM7_Total_Energy_ev -2190.07569

PM7_Electronic_Energy_ev -14966.59097

PM7_Dipole_Debye 3.24377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 249.24

PM7_COSMO_Volue_cubic_ang 279.72

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 9.853

PM7_Global_Hardness_ev 4.9265

PM7_Global_Softness_ev 0.20298386278290875

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.231625

PM7_Electrophilicity_ev 1.6700692428701918

OPENEYE_Name 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

SMILES C1(=C(C(CCC1)(C)C)CCC(=O)C)C

Canonical_SMILES CC(=O)CCC1=C(C)CCCC1(C)C

InChI 1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

InChI_3D 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,5,4,13,12,6,1,3,2,7,14/E:(3,4)/rA:36nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s5;s2s6;s1;s3;s7;s7;s2;s3s12;d3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-.8675,-.4975,0;-1.735,0,0;-4.9799,-1.8797,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9784,-2.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2493,-.8772,0;-4.1146,-1.3785,0;-5.8466,-1.381,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.4784,-2.8804,0;-4.4784,-2.879,0;-4.9777,-3.3797,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-3.4999,-.4445,0;-2.9986,-1.3098,0;-3.8639,-1.8111,0;-4.3652,-.9458,0;

Duplicates ChEBI18015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18015.sdf

Formula	C₁₃H₂₂O
MW	194.32
InChIKey	QJJDNZGPQDGNDX-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	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	2.53
logP	3.8822
PSA	17.07
MR	61.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.13205
PM7_Total_Energy_ev	-2190.07569
PM7_Electronic_Energy_ev	-14966.59097
PM7_Dipole_Debye	3.24377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	249.24
PM7_COSMO_Volue_cubic_ang	279.72
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	9.853
PM7_Global_Hardness_ev	4.9265
PM7_Global_Softness_ev	0.20298386278290875
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.231625
PM7_Electrophilicity_ev	1.6700692428701918
OPENEYE_Name	4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILES	C1(=C(C(CCC1)(C)C)CCC(=O)C)C
Canonical_SMILES	CC(=O)CCC1=C(C)CCCC1(C)C
InChI	1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
InChI_3D	1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,5,4,13,12,6,1,3,2,7,14/E:(3,4)/rA:36nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s5;s2s6;s1;s3;s7;s7;s2;s3s12;d3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-.8675,-.4975,0;-1.735,0,0;-4.9799,-1.8797,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9784,-2.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-3.2493,-.8772,0;-4.1146,-1.3785,0;-5.8466,-1.381,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.4784,-2.8804,0;-4.4784,-2.879,0;-4.9777,-3.3797,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-3.4999,-.4445,0;-2.9986,-1.3098,0;-3.8639,-1.8111,0;-4.3652,-.9458,0;
Duplicates	ChEBI18015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18015.sdf