CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11359 (9126)

Formula C₇H₈O₂

MW 124.14

InChIKey LHGVFZTZFXWLCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.4008

PSA 29.46

MR 34.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.30342

PM7_Total_Energy_ev -1557.6475

PM7_Electronic_Energy_ev -7032.47838

PM7_Dipole_Debye 1.38865

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 157.94

PM7_COSMO_Volue_cubic_ang 151.23

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.1460838702254947

OPENEYE_Name 2-methoxyphenol

SMILES c1ccc(c(c1)O)OC

Canonical_SMILES COc1ccccc1O

InChI 1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

InChI_3D 1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;

Duplicates DB11359

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11359.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11359.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11359.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	LHGVFZTZFXWLCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.4008
PSA	29.46
MR	34.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.30342
PM7_Total_Energy_ev	-1557.6475
PM7_Electronic_Energy_ev	-7032.47838
PM7_Dipole_Debye	1.38865
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	157.94
PM7_COSMO_Volue_cubic_ang	151.23
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.1460838702254947
OPENEYE_Name	2-methoxyphenol
SMILES	c1ccc(c(c1)O)OC
Canonical_SMILES	COc1ccccc1O
InChI	1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChI_3D	1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;s1;s2;s3;s4;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.7365,2.5001,0;
Duplicates	DB11359
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11359.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11359.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11359.sdf