CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183271 (98095)

Formula C₈H₁₀O₃

MW 154.17

InChIKey KYFBKHRLIHDKPB-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.4094

PSA 38.69

MR 41.449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.17053

PM7_Total_Energy_ev -2002.52528

PM7_Electronic_Energy_ev -9861.45358

PM7_Dipole_Debye 2.77822

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev 0.004

PM7_COSMO_Area_square_ang 187.04

PM7_COSMO_Volue_cubic_ang 184.19

PM7_Electron_Affinity_ev -0.004

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.167

PM7_Electronigativity_ev 4.167

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.0815019180052747

OPENEYE_Name 2,5-dimethoxyphenol

SMILES c1cc(c(cc1OC)O)OC

Canonical_SMILES COc1ccc(c(c1)O)OC

InChI 1/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3

InChI_3D 1S/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,6,5,9,10,11/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s6;s4s7;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;-2.3886,3.3732,0;0,3.0104,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0;

Duplicates ChEBI183271

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183271.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	KYFBKHRLIHDKPB-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.4094
PSA	38.69
MR	41.449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.17053
PM7_Total_Energy_ev	-2002.52528
PM7_Electronic_Energy_ev	-9861.45358
PM7_Dipole_Debye	2.77822
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	0.004
PM7_COSMO_Area_square_ang	187.04
PM7_COSMO_Volue_cubic_ang	184.19
PM7_Electron_Affinity_ev	-0.004
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.167
PM7_Electronigativity_ev	4.167
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.0815019180052747
OPENEYE_Name	2,5-dimethoxyphenol
SMILES	c1cc(c(cc1OC)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)OC
InChI	1/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,6,5,9,10,11/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s6;s4s7;s5s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7313,-1.0038,0;-2.3886,3.3732,0;0,3.0104,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,3.2604,0;
Duplicates	ChEBI183271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183271.sdf