CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180400 (96254)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey WDCUPFMSLUIQBH-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 -77.64117

PM7_Total_Energy_ev -1981.22791

PM7_Electronic_Energy_ev -10371.24562

PM7_Dipole_Debye 2.76749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 213.48

PM7_COSMO_Volue_cubic_ang 211.5

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 9.492

PM7_Global_Hardness_ev 4.746

PM7_Global_Softness_ev 0.21070375052675938

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.1865

PM7_Electrophilicity_ev 2.3890269700800673

OPENEYE_Name p-tolylmethyl acetate

SMILES c1cc(ccc1C)COC(=O)C

Canonical_SMILES CC(=O)OCc1ccc(cc1)C

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

InChI_3D 1S/C10H12O2/c1-8-3-5-10(6-4-8)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/E:(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s6;d7;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;0,-1,0;.866,5.5104,0;0,3.0104,0;1.7321,4.0104,0;0,4.0104,0;-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;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI180400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180400.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	WDCUPFMSLUIQBH-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	-77.64117
PM7_Total_Energy_ev	-1981.22791
PM7_Electronic_Energy_ev	-10371.24562
PM7_Dipole_Debye	2.76749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	213.48
PM7_COSMO_Volue_cubic_ang	211.5
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	9.492
PM7_Global_Hardness_ev	4.746
PM7_Global_Softness_ev	0.21070375052675938
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.1865
PM7_Electrophilicity_ev	2.3890269700800673
OPENEYE_Name	p-tolylmethyl acetate
SMILES	c1cc(ccc1C)COC(=O)C
Canonical_SMILES	CC(=O)OCc1ccc(cc1)C
InChI	1/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12O2/c1-8-3-5-10(6-4-8)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/E:(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s6;d7;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;0,-1,0;.866,5.5104,0;0,3.0104,0;1.7321,4.0104,0;0,4.0104,0;-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;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI180400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180400.sdf