CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193972 (107309)

Formula C₈H₁₀O₄

MW 170.16

InChIKey XGFABYCTEQAZOP-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 0.57

logP 1.115

PSA 58.92

MR 43.472

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.08513

PM7_Total_Energy_ev -2297.51614

PM7_Electronic_Energy_ev -11928.96178

PM7_Dipole_Debye 2.74623

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 191.95

PM7_COSMO_Volue_cubic_ang 197.15

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.4852609514837494

OPENEYE_Name 2,3-dimethoxybenzene-1,4-diol

SMILES c1cc(c(c(c1O)OC)OC)O

Canonical_SMILES COc1c(O)ccc(c1OC)O

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s3;s4;s5s7;s6s8;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;1.7379,3.0001,0;-.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-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;2.1662,.2456,0;-2.1673,1.7489,0;

Duplicates ChEBI193972

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193972.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	XGFABYCTEQAZOP-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	0.57
logP	1.115
PSA	58.92
MR	43.472
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.08513
PM7_Total_Energy_ev	-2297.51614
PM7_Electronic_Energy_ev	-11928.96178
PM7_Dipole_Debye	2.74623
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	191.95
PM7_COSMO_Volue_cubic_ang	197.15
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.4852609514837494
OPENEYE_Name	2,3-dimethoxybenzene-1,4-diol
SMILES	c1cc(c(c(c1O)OC)OC)O
Canonical_SMILES	COc1c(O)ccc(c1OC)O
InChI	1/C8H10O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4,9-10H,1-2H3
InChI_3D	1S/C8H10O4/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4,9-10H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s3;s4;s5s7;s6s8;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;1.7379,3.0001,0;-.866,3.5104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-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;2.1662,.2456,0;-2.1673,1.7489,0;
Duplicates	ChEBI193972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193972.sdf