CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34321 (10857)

Formula C₁₇H₂₀O₂

MW 256.34

InChIKey YMTYZTXUZLQUSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

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 3.64

logP 4.0405

PSA 40.46

MR 79.37

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.23939

PM7_Total_Energy_ev -2949.04312

PM7_Electronic_Energy_ev -21155.11714

PM7_Dipole_Debye 1.51651

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 294.04

PM7_COSMO_Volue_cubic_ang 333.28

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 2.066708300770347

OPENEYE_Name 4-[1-(4-hydroxy-3-methyl-phenyl)-1-methyl-ethyl]-2-methyl-phenol

SMILES c1cc(c(cc1C(c2ccc(c(c2)C)O)(C)C)C)O

Canonical_SMILES Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C

InChI 1/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3

InChI_3D 1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,9,10,7,8,11,12,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:39nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;s9;s10;;;s7s8s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,-3.2475,0;-.8675,1.5027,0;.8675,-4.2527,0;.8675,.4975,0;-.8675,-3.2475,0;;0,-2.75,0;.8675,1.5027,0;-.8675,-4.2527,0;0,2.0104,0;0,-4.7604,0;1.735,2.0001,0;-1.735,-4.7501,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,-4.5014,0;1.3001,.2469,0;-1.3001,-2.9969,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4863,-5.1839,0;-1.9837,-4.3164,0;-2.1687,-4.9989,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.433,-6.0104,0;

Duplicates ChEBI34321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34321.sdf

Formula	C₁₇H₂₀O₂
MW	256.34
InChIKey	YMTYZTXUZLQUSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
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	3.64
logP	4.0405
PSA	40.46
MR	79.37
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.23939
PM7_Total_Energy_ev	-2949.04312
PM7_Electronic_Energy_ev	-21155.11714
PM7_Dipole_Debye	1.51651
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	294.04
PM7_COSMO_Volue_cubic_ang	333.28
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	2.066708300770347
OPENEYE_Name	4-[1-(4-hydroxy-3-methyl-phenyl)-1-methyl-ethyl]-2-methyl-phenol
SMILES	c1cc(c(cc1C(c2ccc(c(c2)C)O)(C)C)C)O
Canonical_SMILES	Oc1ccc(cc1C)C(c1ccc(c(c1)C)O)(C)C
InChI	1/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
InChI_3D	1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,9,10,7,8,11,12,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:39nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;s9;s10;;;s7s8s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,-3.2475,0;-.8675,1.5027,0;.8675,-4.2527,0;.8675,.4975,0;-.8675,-3.2475,0;;0,-2.75,0;.8675,1.5027,0;-.8675,-4.2527,0;0,2.0104,0;0,-4.7604,0;1.735,2.0001,0;-1.735,-4.7501,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,-4.5014,0;1.3001,.2469,0;-1.3001,-2.9969,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4863,-5.1839,0;-1.9837,-4.3164,0;-2.1687,-4.9989,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.433,-6.0104,0;
Duplicates	ChEBI34321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34321.sdf