CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179898 (95815)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey OXZSUQJHKQOGOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

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 3.15

logP 3.0437

PSA 26.3

MR 57.487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.8446

PM7_Total_Energy_ev -2281.18873

PM7_Electronic_Energy_ev -13906.49818

PM7_Dipole_Debye 1.63806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 240.02

PM7_COSMO_Volue_cubic_ang 258.4

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 2.1981856562633606

OPENEYE_Name (5-isopropyl-2-methyl-phenyl) acetate

SMILES c1cc(c(cc1C(C)C)OC(=O)C)C

Canonical_SMILES CC(=O)Oc1cc(ccc1C)C(C)C

InChI 1/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3

InChI_3D 1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3

AuxInfo 1/0/N:10,11,8,9,2,1,3,12,5,7,4,6,13,14/E:(1,2)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;s7;;;s4s10s11;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.735,2.0001,0;.866,4.5104,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.1654,-.2544,0;

Duplicates ChEBI179898

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179898.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	OXZSUQJHKQOGOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
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	3.15
logP	3.0437
PSA	26.3
MR	57.487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.8446
PM7_Total_Energy_ev	-2281.18873
PM7_Electronic_Energy_ev	-13906.49818
PM7_Dipole_Debye	1.63806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	240.02
PM7_COSMO_Volue_cubic_ang	258.4
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	2.1981856562633606
OPENEYE_Name	(5-isopropyl-2-methyl-phenyl) acetate
SMILES	c1cc(c(cc1C(C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)Oc1cc(ccc1C)C(C)C
InChI	1/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
InChI_3D	1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
AuxInfo	1/0/N:10,11,8,9,2,1,3,12,5,7,4,6,13,14/E:(1,2)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s5;s7;;;s4s10s11;d7;s6s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;-1.735,2.0001,0;.866,4.5104,0;2.2341,.8615,0;1.2315,-.8691,0;1.7328,-.0038,0;1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.1654,-.2544,0;
Duplicates	ChEBI179898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179898.sdf