CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9583 (4368)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey WFMIUXMJJBBOGJ-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 -90.1335

PM7_Total_Energy_ev -2281.18863

PM7_Electronic_Energy_ev -14060.01538

PM7_Dipole_Debye 1.47844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev 0.147

PM7_COSMO_Area_square_ang 238.93

PM7_COSMO_Volue_cubic_ang 257.31

PM7_Electron_Affinity_ev -0.147

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 2.1960579141300864

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

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

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

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

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

AuxInfo 1/0/N:10,11,8,9,1,2,3,12,4,7,5,6,13,14/E:(1,2)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7;;;s5s10s11;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;1.7328,-.0038,0;.866,4.5104,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;

Duplicates ChEBI9583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9583.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	WFMIUXMJJBBOGJ-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	-90.1335
PM7_Total_Energy_ev	-2281.18863
PM7_Electronic_Energy_ev	-14060.01538
PM7_Dipole_Debye	1.47844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	0.147
PM7_COSMO_Area_square_ang	238.93
PM7_COSMO_Volue_cubic_ang	257.31
PM7_Electron_Affinity_ev	-0.147
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	2.1960579141300864
OPENEYE_Name	(2-isopropyl-5-methyl-phenyl) acetate
SMILES	c1cc(c(cc1C)OC(=O)C)C(C)C
Canonical_SMILES	CC(=O)Oc1cc(C)ccc1C(C)C
InChI	1/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChI_3D	1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
AuxInfo	1/0/N:10,11,8,9,1,2,3,12,4,7,5,6,13,14/E:(1,2)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7;;;s5s10s11;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;1.7328,-.0038,0;.866,4.5104,0;-2.8831,1.5057,0;-1.8882,3.2407,0;-2.3856,2.3732,0;1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.366,4.5104,0;.866,5.0104,0;.366,4.5104,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;-2.8194,2.6219,0;
Duplicates	ChEBI9583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9583.sdf