CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189268 (103516)

Formula C₁₂H₂₂O₂

MW 198.3

InChIKey MBZRJSQZCBXRGK-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 0

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 3.75

logP 3.1544

PSA 26.3

MR 58.709

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.47457

PM7_Total_Energy_ev -2363.13533

PM7_Electronic_Energy_ev -15620.42611

PM7_Dipole_Debye 2.16799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.532

PM7_LUMO_Energy_ev 1.106

PM7_COSMO_Area_square_ang 250.13

PM7_COSMO_Volue_cubic_ang 276.37

PM7_Electron_Affinity_ev -1.106

PM7_Ionization_Energy_ev 10.532

PM7_Energy_Gap_ev 11.638

PM7_Global_Hardness_ev 5.819

PM7_Global_Softness_ev 0.17185083347654237

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.45475

PM7_Electrophilicity_ev 1.908607063069256

OPENEYE_Name (4-~{tert}-butylcyclohexyl) acetate

SMILES C(=O)(C)OC1CCC(CC1)C(C)(C)C

Canonical_SMILES CC(=O)O[C@@H]1CC[C@H](CC1)C(C)(C)C

InChI 1/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3

InChI_3D 1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-

AuxInfo 1/0/N:8,9,10,11,2,3,4,5,1,6,7,12,13,14/E:(2,3,4)(5,6)(7,8)/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s1;;;;s6s9s10s11;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.3041,3.7155,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9484,4.4803,0;.3569,-1.9837,0;1.7656,-2.1083,0;1.8902,-.6996,0;1.1236,-1.3417,0;.6803,3.8911,0;-.6443,2.7752,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-.566,4.8025,0;-1.2706,4.8627,0;-1.3308,4.1582,0;.0359,-1.6004,0;-.0264,-2.3047,0;.6779,-2.367,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;1.5692,-.3163,0;2.2113,-1.083,0;2.2736,-.3786,0;

Duplicates ChEBI189268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189268.sdf

Formula	C₁₂H₂₂O₂
MW	198.3
InChIKey	MBZRJSQZCBXRGK-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	0
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	3.75
logP	3.1544
PSA	26.3
MR	58.709
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.47457
PM7_Total_Energy_ev	-2363.13533
PM7_Electronic_Energy_ev	-15620.42611
PM7_Dipole_Debye	2.16799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.532
PM7_LUMO_Energy_ev	1.106
PM7_COSMO_Area_square_ang	250.13
PM7_COSMO_Volue_cubic_ang	276.37
PM7_Electron_Affinity_ev	-1.106
PM7_Ionization_Energy_ev	10.532
PM7_Energy_Gap_ev	11.638
PM7_Global_Hardness_ev	5.819
PM7_Global_Softness_ev	0.17185083347654237
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.45475
PM7_Electrophilicity_ev	1.908607063069256
OPENEYE_Name	(4-~{tert}-butylcyclohexyl) acetate
SMILES	C(=O)(C)OC1CCC(CC1)C(C)(C)C
Canonical_SMILES	CC(=O)O[C@@H]1CC[C@H](CC1)C(C)(C)C
InChI	1/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3
InChI_3D	1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-
AuxInfo	1/0/N:8,9,10,11,2,3,4,5,1,6,7,12,13,14/E:(2,3,4)(5,6)(7,8)/rA:36nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s1;;;;s6s9s10s11;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.3041,3.7155,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9484,4.4803,0;.3569,-1.9837,0;1.7656,-2.1083,0;1.8902,-.6996,0;1.1236,-1.3417,0;.6803,3.8911,0;-.6443,2.7752,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;-.566,4.8025,0;-1.2706,4.8627,0;-1.3308,4.1582,0;.0359,-1.6004,0;-.0264,-2.3047,0;.6779,-2.367,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0867,-2.4917,0;1.5692,-.3163,0;2.2113,-1.083,0;2.2736,-.3786,0;
Duplicates	ChEBI189268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189268.sdf