CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191542 (105333)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey QWBQBUWZZBUFHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

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 3.43

logP 2.8184

PSA 26.3

MR 61.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.84925

PM7_Total_Energy_ev -2430.90164

PM7_Electronic_Energy_ev -14685.20591

PM7_Dipole_Debye 2.09493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 268.68

PM7_COSMO_Volue_cubic_ang 280.45

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 9.747

PM7_Global_Hardness_ev 4.8735

PM7_Global_Softness_ev 0.20519134092541294

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.218375

PM7_Electrophilicity_ev 2.3075106443008107

OPENEYE_Name isopentyl 2-phenylacetate

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

Canonical_SMILES CC(CCOC(=O)Cc1ccccc1)C

InChI 1/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI_3D 1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,11,12,10,13,6,7,14,15/E:(1,2)(4,5)(6,7)/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;;s11;s8s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1.866,7.5104,0;-.866,8.5104,0;0,3.0104,0;-.866,6.5104,0;-.866,5.5104,0;-.866,7.5104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,8.0104,0;-1.866,7.0104,0;-2.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.866,9.0104,0;-.5,3.0104,0;.5,3.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,7.5104,0;

Duplicates ChEBI191542

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191542.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	QWBQBUWZZBUFHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
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	3.43
logP	2.8184
PSA	26.3
MR	61.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.84925
PM7_Total_Energy_ev	-2430.90164
PM7_Electronic_Energy_ev	-14685.20591
PM7_Dipole_Debye	2.09493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	268.68
PM7_COSMO_Volue_cubic_ang	280.45
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	9.747
PM7_Global_Hardness_ev	4.8735
PM7_Global_Softness_ev	0.20519134092541294
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.218375
PM7_Electrophilicity_ev	2.3075106443008107
OPENEYE_Name	isopentyl 2-phenylacetate
SMILES	c1ccc(cc1)CC(=O)OCCC(C)C
Canonical_SMILES	CC(CCOC(=O)Cc1ccccc1)C
InChI	1/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI_3D	1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,11,12,10,13,6,7,14,15/E:(1,2)(4,5)(6,7)/rA:33nCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;;s11;s8s9s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-1.866,7.5104,0;-.866,8.5104,0;0,3.0104,0;-.866,6.5104,0;-.866,5.5104,0;-.866,7.5104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.866,8.0104,0;-1.866,7.0104,0;-2.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.866,9.0104,0;-.5,3.0104,0;.5,3.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,7.5104,0;
Duplicates	ChEBI191542
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191542.sdf