CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189006 (103281)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey SUNVJLYYDZCIIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.3314

PSA 40.46

MR 50.352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.82515

PM7_Total_Energy_ev -2008.59049

PM7_Electronic_Energy_ev -11438.46482

PM7_Dipole_Debye 2.2087

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 202.77

PM7_COSMO_Volue_cubic_ang 212.6

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.000361162521689

OPENEYE_Name 2,3,5,6-tetramethylbenzene-1,4-diol

SMILES c1(c(c(c(c(c1O)C)C)O)C)C

Canonical_SMILES Cc1c(O)c(C)c(c(c1C)O)C

InChI 1/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3

InChI_3D 1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI189006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189006.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	SUNVJLYYDZCIIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.3314
PSA	40.46
MR	50.352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.82515
PM7_Total_Energy_ev	-2008.59049
PM7_Electronic_Energy_ev	-11438.46482
PM7_Dipole_Debye	2.2087
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	202.77
PM7_COSMO_Volue_cubic_ang	212.6
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.000361162521689
OPENEYE_Name	2,3,5,6-tetramethylbenzene-1,4-diol
SMILES	c1(c(c(c(c(c1O)C)C)O)C)C
Canonical_SMILES	Cc1c(O)c(C)c(c(c1C)O)C
InChI	1/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3
InChI_3D	1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/rA:26nCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI189006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189006.sdf