CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193970 (107307)

Formula C₈H₁₀O₄

MW 170.16

InChIKey RPEXDXAQJRQLJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.115

PSA 58.92

MR 43.472

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.25419

PM7_Total_Energy_ev -2297.82512

PM7_Electronic_Energy_ev -11652.96185

PM7_Dipole_Debye 3.59393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 195.67

PM7_COSMO_Volue_cubic_ang 194.29

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.075356875667973

OPENEYE_Name 3,5-dimethoxybenzene-1,2-diol

SMILES c1c(cc(c(c1O)O)OC)OC

Canonical_SMILES COc1cc(OC)c(c(c1)O)O

InChI 1/C8H10O4/c1-11-5-3-6(9)8(10)7(4-5)12-2/h3-4,9-10H,1-2H3

InChI_3D 1S/C8H10O4/c1-11-5-3-6(9)8(10)7(4-5)12-2/h3-4,9-10H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s4;s6;s3s7;s5s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;1.7379,3.0001,0;-1.735,2.0001,0;0,3.0104,0;0,-1,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI193970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193970.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	RPEXDXAQJRQLJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.115
PSA	58.92
MR	43.472
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.25419
PM7_Total_Energy_ev	-2297.82512
PM7_Electronic_Energy_ev	-11652.96185
PM7_Dipole_Debye	3.59393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	195.67
PM7_COSMO_Volue_cubic_ang	194.29
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.075356875667973
OPENEYE_Name	3,5-dimethoxybenzene-1,2-diol
SMILES	c1c(cc(c(c1O)O)OC)OC
Canonical_SMILES	COc1cc(OC)c(c(c1)O)O
InChI	1/C8H10O4/c1-11-5-3-6(9)8(10)7(4-5)12-2/h3-4,9-10H,1-2H3
InChI_3D	1S/C8H10O4/c1-11-5-3-6(9)8(10)7(4-5)12-2/h3-4,9-10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s4;s6;s3s7;s5s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;1.7379,3.0001,0;-1.735,2.0001,0;0,3.0104,0;0,-1,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI193970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193970.sdf