CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9627 (4403)

Formula C₉H₁₀O₂

MW 150.18

InChIKey CDJJKTLOZJAGIZ-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 -71.2398

PM7_Total_Energy_ev -1831.20772

PM7_Electronic_Energy_ev -9132.31841

PM7_Dipole_Debye 1.56528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 192.22

PM7_COSMO_Volue_cubic_ang 189.3

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 2.279081934112646

OPENEYE_Name p-tolyl acetate

SMILES c1cc(ccc1C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)C

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

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

AuxInfo 1/0/N:8,9,1,2,3,4,5,7,6,10,11/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;-.866,4.2604,0;0,-1,0;-1.7321,3.7604,0;-.866,5.2604,0;0,3.7604,0;-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;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates ChEBI9627

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9627.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	CDJJKTLOZJAGIZ-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	-71.2398
PM7_Total_Energy_ev	-1831.20772
PM7_Electronic_Energy_ev	-9132.31841
PM7_Dipole_Debye	1.56528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	192.22
PM7_COSMO_Volue_cubic_ang	189.3
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	2.279081934112646
OPENEYE_Name	p-tolyl acetate
SMILES	c1cc(ccc1C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)C
InChI	1/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
InChI_3D	1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,7,6,10,11/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;-.866,4.2604,0;0,-1,0;-1.7321,3.7604,0;-.866,5.2604,0;0,3.7604,0;-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;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	ChEBI9627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9627.sdf