CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34034 (10623)

Formula C₁₁H₁₄O₂

MW 178.23

InChIKey LYDRKKWPKKEMNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

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 3.03

logP 2.6419

PSA 26.3

MR 52.1805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.48415

PM7_Total_Energy_ev -2131.20517

PM7_Electronic_Energy_ev -12330.15561

PM7_Dipole_Debye 2.13554

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 222.45

PM7_COSMO_Volue_cubic_ang 235.22

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 9.547

PM7_Global_Hardness_ev 4.7735

PM7_Global_Softness_ev 0.20948989211270555

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.193375

PM7_Electrophilicity_ev 2.8787898030795014

OPENEYE_Name ~{tert}-butyl benzoate

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

Canonical_SMILES O=C(c1ccccc1)OC(C)(C)C

InChI 1/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI_3D 1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,5,6,7,11,12,13/E:(1,2,3)(5,6)(7,8)/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8s9s10;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;.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;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;

Duplicates ChEBI34034

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34034.sdf

Formula	C₁₁H₁₄O₂
MW	178.23
InChIKey	LYDRKKWPKKEMNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
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	3.03
logP	2.6419
PSA	26.3
MR	52.1805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.48415
PM7_Total_Energy_ev	-2131.20517
PM7_Electronic_Energy_ev	-12330.15561
PM7_Dipole_Debye	2.13554
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	222.45
PM7_COSMO_Volue_cubic_ang	235.22
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	9.547
PM7_Global_Hardness_ev	4.7735
PM7_Global_Softness_ev	0.20948989211270555
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.193375
PM7_Electrophilicity_ev	2.8787898030795014
OPENEYE_Name	~{tert}-butyl benzoate
SMILES	c1ccc(cc1)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(c1ccccc1)OC(C)(C)C
InChI	1/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI_3D	1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,5,6,7,11,12,13/E:(1,2,3)(5,6)(7,8)/rA:27nCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s8s9s10;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,5.5104,0;.134,4.5104,0;-1.866,4.5104,0;-.866,4.5104,0;.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;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;.134,5.0104,0;.634,4.5104,0;.134,4.0104,0;-1.866,5.0104,0;-1.866,4.0104,0;-2.366,4.5104,0;
Duplicates	ChEBI34034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34034.sdf