CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180405 (96258)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey QPTQLFCBVFKFLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

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 2.13

logP 2.0581

PSA 26.3

MR 47.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.56231

PM7_Total_Energy_ev -1981.22237

PM7_Electronic_Energy_ev -10415.3275

PM7_Dipole_Debye 2.46707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 213.34

PM7_COSMO_Volue_cubic_ang 212.4

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.432104291732491

OPENEYE_Name m-tolylmethyl acetate

SMILES c1cc(cc(c1)COC(=O)C)C

Canonical_SMILES CC(=O)OCc1cccc(c1)C

InChI 1/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,7,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s6;d7;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,4.5104,0;1.7328,-.0038,0;.866,5.5104,0;0,3.0104,0;1.7321,4.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI180405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180405.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	QPTQLFCBVFKFLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
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	2.13
logP	2.0581
PSA	26.3
MR	47.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.56231
PM7_Total_Energy_ev	-1981.22237
PM7_Electronic_Energy_ev	-10415.3275
PM7_Dipole_Debye	2.46707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	213.34
PM7_COSMO_Volue_cubic_ang	212.4
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.432104291732491
OPENEYE_Name	m-tolylmethyl acetate
SMILES	c1cc(cc(c1)COC(=O)C)C
Canonical_SMILES	CC(=O)OCc1cccc(c1)C
InChI	1/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12O2/c1-8-4-3-5-10(6-8)7-12-9(2)11/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,7,6,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;s7;s6;d7;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,4.5104,0;1.7328,-.0038,0;.866,5.5104,0;0,3.0104,0;1.7321,4.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI180405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180405.sdf