CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193967 (107304)

Formula C₈H₁₀O₃

MW 154.17

InChIKey QSZCGGBDNYTQHH-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 1.23

logP 1.4094

PSA 38.69

MR 41.449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.5855

PM7_Total_Energy_ev -2002.40028

PM7_Electronic_Energy_ev -10103.81587

PM7_Dipole_Debye 2.92194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 184.29

PM7_COSMO_Volue_cubic_ang 184.54

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.2185354020979022

OPENEYE_Name 2,3-dimethoxyphenol

SMILES c1cc(c(c(c1)OC)OC)O

Canonical_SMILES COc1c(OC)cccc1O

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5s7;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;

Duplicates ChEBI193967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193967.sdf

Formula	C₈H₁₀O₃
MW	154.17
InChIKey	QSZCGGBDNYTQHH-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	1.23
logP	1.4094
PSA	38.69
MR	41.449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.5855
PM7_Total_Energy_ev	-2002.40028
PM7_Electronic_Energy_ev	-10103.81587
PM7_Dipole_Debye	2.92194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	184.29
PM7_COSMO_Volue_cubic_ang	184.54
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.2185354020979022
OPENEYE_Name	2,3-dimethoxyphenol
SMILES	c1cc(c(c(c1)OC)OC)O
Canonical_SMILES	COc1c(OC)cccc1O
InChI	1/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3
InChI_3D	1S/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5s7;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.1673,1.7489,0;
Duplicates	ChEBI193967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193967.sdf