CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179912 (95828)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey MVDPTWHTUYDLTL-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 4

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 3.18

logP 2.9465

PSA 26.3

MR 57.328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.53325

PM7_Total_Energy_ev -2281.08779

PM7_Electronic_Energy_ev -13471.06472

PM7_Dipole_Debye 1.42221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 246.11

PM7_COSMO_Volue_cubic_ang 255.07

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 9.394

PM7_Global_Hardness_ev 4.697

PM7_Global_Softness_ev 0.21290185224611455

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.17425

PM7_Electrophilicity_ev 2.2329572067276984

OPENEYE_Name p-tolyl 3-methylbutanoate

SMILES c1cc(ccc1C)OC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)Oc1ccc(cc1)C)C

InChI 1/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChI_3D 1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

AuxInfo 1/0/N:9,10,8,1,2,3,4,11,12,5,6,7,13,14/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7;s9s10s11;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-1,0;3.0981,3.3764,0;3.4641,2.0104,0;1.7321,3.0104,0;2.5981,2.5104,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.6651,3.6264,0;3.5311,3.1264,0;3.3481,3.8094,0;3.7141,2.4434,0;3.2141,1.5774,0;3.8971,1.7604,0;1.9821,3.4434,0;1.4821,2.5774,0;2.3481,2.0774,0;

Duplicates ChEBI179912

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179912.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	MVDPTWHTUYDLTL-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	4
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	3.18
logP	2.9465
PSA	26.3
MR	57.328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.53325
PM7_Total_Energy_ev	-2281.08779
PM7_Electronic_Energy_ev	-13471.06472
PM7_Dipole_Debye	1.42221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	246.11
PM7_COSMO_Volue_cubic_ang	255.07
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	9.394
PM7_Global_Hardness_ev	4.697
PM7_Global_Softness_ev	0.21290185224611455
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.17425
PM7_Electrophilicity_ev	2.2329572067276984
OPENEYE_Name	p-tolyl 3-methylbutanoate
SMILES	c1cc(ccc1C)OC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)Oc1ccc(cc1)C)C
InChI	1/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChI_3D	1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
AuxInfo	1/0/N:9,10,8,1,2,3,4,11,12,5,6,7,13,14/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7;s9s10s11;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-1,0;3.0981,3.3764,0;3.4641,2.0104,0;1.7321,3.0104,0;2.5981,2.5104,0;.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.6651,3.6264,0;3.5311,3.1264,0;3.3481,3.8094,0;3.7141,2.4434,0;3.2141,1.5774,0;3.8971,1.7604,0;1.9821,3.4434,0;1.4821,2.5774,0;2.3481,2.0774,0;
Duplicates	ChEBI179912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179912.sdf