CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188954 (103231)

Formula C₈H₁₀O₄

MW 170.16

InChIKey GXAVBFNRWXCOPY-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 -134.47741

PM7_Total_Energy_ev -2297.8331

PM7_Electronic_Energy_ev -11664.57576

PM7_Dipole_Debye 3.21127

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 194.92

PM7_COSMO_Volue_cubic_ang 192.94

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.054939730560151

OPENEYE_Name 2,6-dimethoxybenzene-1,4-diol

SMILES c1c(cc(c(c1OC)O)OC)O

Canonical_SMILES COc1cc(O)cc(c1O)OC

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

InChI_3D 1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/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)(6,7)(11,12)/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s6;s4s7;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;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI188954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188954.sdf

Formula	C₈H₁₀O₄
MW	170.16
InChIKey	GXAVBFNRWXCOPY-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	-134.47741
PM7_Total_Energy_ev	-2297.8331
PM7_Electronic_Energy_ev	-11664.57576
PM7_Dipole_Debye	3.21127
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	194.92
PM7_COSMO_Volue_cubic_ang	192.94
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.054939730560151
OPENEYE_Name	2,6-dimethoxybenzene-1,4-diol
SMILES	c1c(cc(c(c1OC)O)OC)O
Canonical_SMILES	COc1cc(O)cc(c1O)OC
InChI	1/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3
InChI_3D	1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/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)(6,7)(11,12)/rA:22nCCCCCCCCOOOOHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s6;s4s7;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;-2.3886,3.3732,0;1.7379,3.0001,0;0,-1,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI188954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188954.sdf