CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193973 (107310)

Formula C₈H₁₀O₄

MW 170.16

InChIKey WMZGDDNEICWXRT-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 -135.40535

PM7_Total_Energy_ev -2297.88501

PM7_Electronic_Energy_ev -11763.17682

PM7_Dipole_Debye 2.43058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 194.48

PM7_COSMO_Volue_cubic_ang 195.71

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 2.1936235702387563

OPENEYE_Name 4,5-dimethoxybenzene-1,3-diol

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

Canonical_SMILES COc1cc(O)cc(c1OC)O

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

InChI_3D 1S/C8H10O4/c1-11-7-4-5(9)3-6(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/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;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;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-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;.433,-1.25,0;-2.1673,1.7489,0;

Duplicates ChEBI193973

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193973.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	WMZGDDNEICWXRT-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	-135.40535
PM7_Total_Energy_ev	-2297.88501
PM7_Electronic_Energy_ev	-11763.17682
PM7_Dipole_Debye	2.43058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	194.48
PM7_COSMO_Volue_cubic_ang	195.71
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	2.1936235702387563
OPENEYE_Name	4,5-dimethoxybenzene-1,3-diol
SMILES	c1c(cc(c(c1O)OC)OC)O
Canonical_SMILES	COc1cc(O)cc(c1OC)O
InChI	1/C8H10O4/c1-11-7-4-5(9)3-6(10)8(7)12-2/h3-4,9-10H,1-2H3
InChI_3D	1S/C8H10O4/c1-11-7-4-5(9)3-6(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/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;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;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-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;.433,-1.25,0;-2.1673,1.7489,0;
Duplicates	ChEBI193973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193973.sdf