CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09516 (9010)

Formula C₇H₈O₂

MW 124.14

InChIKey NWVVVBRKAWDGAB-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 0.93

logP 1.4008

PSA 29.46

MR 34.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.2426

PM7_Total_Energy_ev -1557.82226

PM7_Electronic_Energy_ev -6930.21961

PM7_Dipole_Debye 0.95528

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 158.59

PM7_COSMO_Volue_cubic_ang 152.48

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.238645779752163

OPENEYE_Name 4-methoxyphenol

SMILES c1cc(ccc1O)OC

Canonical_SMILES COc1ccc(cc1)O

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

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

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9/E:(2,3)(4,5)/rA:17nCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;

Duplicates DB09516

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09516.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09516.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09516.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	NWVVVBRKAWDGAB-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	0.93
logP	1.4008
PSA	29.46
MR	34.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.2426
PM7_Total_Energy_ev	-1557.82226
PM7_Electronic_Energy_ev	-6930.21961
PM7_Dipole_Debye	0.95528
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	158.59
PM7_COSMO_Volue_cubic_ang	152.48
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.238645779752163
OPENEYE_Name	4-methoxyphenol
SMILES	c1cc(ccc1O)OC
Canonical_SMILES	COc1ccc(cc1)O
InChI	1/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI_3D	1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9/E:(2,3)(4,5)/rA:17nCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,-1.25,0;
Duplicates	DB09516
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09516.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09516.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09516.sdf