CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179261 (95275)

Formula C₈H₁₀O₂

MW 138.17

InChIKey OHBQPCCCRFSCAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.7038

PSA 18.46

MR 39.426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.60673

PM7_Total_Energy_ev -1707.3142

PM7_Electronic_Energy_ev -8218.9257

PM7_Dipole_Debye 0.00119

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 178.23

PM7_COSMO_Volue_cubic_ang 174.2

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.189

PM7_Electronigativity_ev 4.189

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.0649236290891975

OPENEYE_Name 1,4-dimethoxybenzene

SMILES c1cc(ccc1OC)OC

Canonical_SMILES COc1ccc(cc1)OC

InChI 1/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

InChI_3D 1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3

AuxInfo 1/0/N:7,8,1,3,2,4,5,6,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5s7;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates ChEBI179261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179261.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	OHBQPCCCRFSCAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.7038
PSA	18.46
MR	39.426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.60673
PM7_Total_Energy_ev	-1707.3142
PM7_Electronic_Energy_ev	-8218.9257
PM7_Dipole_Debye	0.00119
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	178.23
PM7_COSMO_Volue_cubic_ang	174.2
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.189
PM7_Electronigativity_ev	4.189
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.0649236290891975
OPENEYE_Name	1,4-dimethoxybenzene
SMILES	c1cc(ccc1OC)OC
Canonical_SMILES	COc1ccc(cc1)OC
InChI	1/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
InChI_3D	1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
AuxInfo	1/0/N:7,8,1,3,2,4,5,6,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5s7;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	ChEBI179261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179261.sdf