CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179910 (95826)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey MLLAPOCBLWUFAP-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 5

Unbranched_Chain 3

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 3.35

logP 2.8895

PSA 26.3

MR 56.9495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.01733

PM7_Total_Energy_ev -2280.90514

PM7_Electronic_Energy_ev -13304.02863

PM7_Dipole_Debye 2.28629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.069

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 248.3

PM7_COSMO_Volue_cubic_ang 256.59

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 10.069

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -5.306

PM7_Electronigativity_ev 5.306

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 2.955452026034012

OPENEYE_Name isopentyl benzoate

SMILES c1ccc(cc1)C(=O)OCCC(C)C

Canonical_SMILES CC(CCOC(=O)c1ccccc1)C

InChI 1/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI_3D 1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,11,12,6,7,13,14/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s8s9s10;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,6.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,6.0104,0;-1.866,7.0104,0;-2.366,6.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,7.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,6.5104,0;

Duplicates ChEBI179910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179910.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	MLLAPOCBLWUFAP-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	5
Unbranched_Chain	3
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	3.35
logP	2.8895
PSA	26.3
MR	56.9495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.01733
PM7_Total_Energy_ev	-2280.90514
PM7_Electronic_Energy_ev	-13304.02863
PM7_Dipole_Debye	2.28629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.069
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	248.3
PM7_COSMO_Volue_cubic_ang	256.59
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	10.069
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-5.306
PM7_Electronigativity_ev	5.306
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	2.955452026034012
OPENEYE_Name	isopentyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)c1ccccc1)C
InChI	1/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI_3D	1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,11,12,6,7,13,14/E:(1,2)(4,5)(6,7)/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s10;s8s9s10;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.866,6.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,6.5104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,6.0104,0;-1.866,7.0104,0;-2.366,6.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,7.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,6.5104,0;
Duplicates	ChEBI179910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179910.sdf