CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179257 (95271)

Formula C₉H₁₂O₂

MW 152.19

InChIKey HEVMDQBCAHEHDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.978

PSA 18.46

MR 43.192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.24061

PM7_Total_Energy_ev -1857.10202

PM7_Electronic_Energy_ev -9811.86889

PM7_Dipole_Debye 2.39903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.684

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 195.6

PM7_COSMO_Volue_cubic_ang 199.54

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.684

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.3667961719790918

OPENEYE_Name dimethoxymethylbenzene

SMILES c1ccc(cc1)C(OC)OC

Canonical_SMILES COC(c1ccccc1)OC

InChI 1/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3

InChI_3D 1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(1,2)(4,5)(6,7)(10,11)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;2,3.0104,0;0,3.0104,0;-1,3.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;2,3.5104,0;2,2.5104,0;2.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI179257

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179257.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	HEVMDQBCAHEHDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.978
PSA	18.46
MR	43.192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.24061
PM7_Total_Energy_ev	-1857.10202
PM7_Electronic_Energy_ev	-9811.86889
PM7_Dipole_Debye	2.39903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.684
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	195.6
PM7_COSMO_Volue_cubic_ang	199.54
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.684
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.3667961719790918
OPENEYE_Name	dimethoxymethylbenzene
SMILES	c1ccc(cc1)C(OC)OC
Canonical_SMILES	COC(c1ccccc1)OC
InChI	1/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI_3D	1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(1,2)(4,5)(6,7)(10,11)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.0104,0;2,3.0104,0;0,3.0104,0;-1,3.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;2,3.5104,0;2,2.5104,0;2.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI179257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179257.sdf