CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38249 (12298)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey JEQLRDRDFLXSHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.6827

PSA 37.3

MR 48.9958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.29574

PM7_Total_Energy_ev -2035.2312

PM7_Electronic_Energy_ev -12003.5409

PM7_Dipole_Debye 1.40323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev 0.388

PM7_COSMO_Area_square_ang 210.22

PM7_COSMO_Volue_cubic_ang 227.83

PM7_Electron_Affinity_ev -0.388

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 10.222

PM7_Global_Hardness_ev 5.111

PM7_Global_Softness_ev 0.19565642731363725

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.27775

PM7_Electrophilicity_ev 2.182227450596752

OPENEYE_Name (2~{S},5~{R})-2-hydroxy-5-isopropenyl-2-methyl-cyclohexanone

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

Canonical_SMILES CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O

InChI 1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3

InChI_3D 1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1

AuxInfo 1/0/N:2,9,10,5,6,4,3,7,1,8,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s3s4s5;s1s6;s3;s8;d1;s8;s2;s2;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s12;/rC:-.8675,1.5129,0;2.0666,1.2416,0;1.7237,.3022,0;0,1.0052,0;-.8675,-.4975,0;-1.735,0,0;;-1.735,1.0052,0;2.3658,-.4644,0;-2.34,2.6473,0;-.8675,2.5129,0;-3.4578,.6979,0;2.5591,1.3279,0;1.7456,1.6249,0;.1729,1.4744,0;.4922,.9174,0;-.5465,-.8808,0;-1.1885,-.8808,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1701,-.4702,0;1.9824,-.7855,0;2.6868,-.8478,0;2.7491,-.1434,0;-1.8708,2.8202,0;-2.5129,3.1165,0;-2.8092,2.4744,0;-3.78,1.0803,0;

Duplicates ChEBI38249;ChEBI50245;ChEBI50246_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38249.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	JEQLRDRDFLXSHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.6827
PSA	37.3
MR	48.9958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.29574
PM7_Total_Energy_ev	-2035.2312
PM7_Electronic_Energy_ev	-12003.5409
PM7_Dipole_Debye	1.40323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	0.388
PM7_COSMO_Area_square_ang	210.22
PM7_COSMO_Volue_cubic_ang	227.83
PM7_Electron_Affinity_ev	-0.388
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	10.222
PM7_Global_Hardness_ev	5.111
PM7_Global_Softness_ev	0.19565642731363725
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.27775
PM7_Electrophilicity_ev	2.182227450596752
OPENEYE_Name	(2~{S},5~{R})-2-hydroxy-5-isopropenyl-2-methyl-cyclohexanone
SMILES	C1(=O)CC(CCC1(C)O)C(=C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O
InChI	1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1
AuxInfo	1/0/N:2,9,10,5,6,4,3,7,1,8,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d2;s1;;s5;s3s4s5;s1s6;s3;s8;d1;s8;s2;s2;s4;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s12;/rC:-.8675,1.5129,0;2.0666,1.2416,0;1.7237,.3022,0;0,1.0052,0;-.8675,-.4975,0;-1.735,0,0;;-1.735,1.0052,0;2.3658,-.4644,0;-2.34,2.6473,0;-.8675,2.5129,0;-3.4578,.6979,0;2.5591,1.3279,0;1.7456,1.6249,0;.1729,1.4744,0;.4922,.9174,0;-.5465,-.8808,0;-1.1885,-.8808,0;-1.9051,-.4702,0;-2.2275,.0863,0;.1701,-.4702,0;1.9824,-.7855,0;2.6868,-.8478,0;2.7491,-.1434,0;-1.8708,2.8202,0;-2.5129,3.1165,0;-2.8092,2.4744,0;-3.78,1.0803,0;
Duplicates	ChEBI38249;ChEBI50245;ChEBI50246_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38249.sdf