CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179656 (95617)

Formula C₉H₁₀O₂

MW 150.18

InChIKey AMZORBZSQRUXNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

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 2.07

logP 1.9203

PSA 26.3

MR 42.907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.73838

PM7_Total_Energy_ev -1831.17078

PM7_Electronic_Energy_ev -9342.86922

PM7_Dipole_Debye 1.92613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 188.19

PM7_COSMO_Volue_cubic_ang 191.37

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -4.724

PM7_Electronigativity_ev 4.724

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 2.3421679261125106

OPENEYE_Name o-tolyl acetate

SMILES c1ccc(c(c1)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccccc1C

InChI 1/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3

InChI_3D 1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,7,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;

Duplicates ChEBI179656

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179656.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	AMZORBZSQRUXNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
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	2.07
logP	1.9203
PSA	26.3
MR	42.907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.73838
PM7_Total_Energy_ev	-1831.17078
PM7_Electronic_Energy_ev	-9342.86922
PM7_Dipole_Debye	1.92613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	188.19
PM7_COSMO_Volue_cubic_ang	191.37
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-4.724
PM7_Electronigativity_ev	4.724
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	2.3421679261125106
OPENEYE_Name	o-tolyl acetate
SMILES	c1ccc(c(c1)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccccc1C
InChI	1/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChI_3D	1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,7,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;
Duplicates	ChEBI179656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179656.sdf