CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI104 (2)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey XHXUANMFYXWVNG-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 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.0103

PSA 26.3

MR 58.969

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.44144

PM7_Total_Energy_ev -2363.15227

PM7_Electronic_Energy_ev -15970.39229

PM7_Dipole_Debye 2.18783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev 1.129

PM7_COSMO_Area_square_ang 250.56

PM7_COSMO_Volue_cubic_ang 278.91

PM7_Electron_Affinity_ev -1.129

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 11.645

PM7_Global_Hardness_ev 5.8225

PM7_Global_Softness_ev 0.17174753112924002

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.455625

PM7_Electrophilicity_ev 1.8917082224130528

OPENEYE_Name [(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] acetate

SMILES C(=O)(C)OC1CC(CCC1C(C)C)C

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

InChI 1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3

InChI_3D 1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1

AuxInfo 1/0/N:10,11,9,8,2,3,4,12,5,1,6,7,13,14/E:(1,2)/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1;s5;;;s6s10s11;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.3041,3.7155,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-2.5903,1.1954,0;.6803,3.8911,0;-.6443,2.7752,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;-.566,4.8025,0;-1.3308,4.1582,0;-1.2706,4.8627,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-2.5025,.7032,0;

Duplicates ChEBI104;ChEBI80758;ChEBI191550_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI104.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	XHXUANMFYXWVNG-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	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.0103
PSA	26.3
MR	58.969
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.44144
PM7_Total_Energy_ev	-2363.15227
PM7_Electronic_Energy_ev	-15970.39229
PM7_Dipole_Debye	2.18783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	1.129
PM7_COSMO_Area_square_ang	250.56
PM7_COSMO_Volue_cubic_ang	278.91
PM7_Electron_Affinity_ev	-1.129
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	11.645
PM7_Global_Hardness_ev	5.8225
PM7_Global_Softness_ev	0.17174753112924002
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.455625
PM7_Electrophilicity_ev	1.8917082224130528
OPENEYE_Name	[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexyl] acetate
SMILES	C(=O)(C)OC1CC(CCC1C(C)C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C
InChI	1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
InChI_3D	1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
AuxInfo	1/0/N:10,11,9,8,2,3,4,12,5,1,6,7,13,14/E:(1,2)/rA:36cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s1;s5;;;s6s10s11;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.3041,3.7155,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;2.5912,.7997,0;-3.5748,1.0198,0;-2.7659,2.1799,0;-2.5903,1.1954,0;.6803,3.8911,0;-.6443,2.7752,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;-.566,4.8025,0;-1.3308,4.1582,0;-1.2706,4.8627,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;-2.5025,.7032,0;
Duplicates	ChEBI104;ChEBI80758;ChEBI191550_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI104.sdf