CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06973 (6312)

Formula C₁₅H₁₆O₂

MW 228.29

InChIKey IISBACLAFKSPIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

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 3.05

logP 3.4237

PSA 40.46

MR 69.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.1785

PM7_Total_Energy_ev -2648.85893

PM7_Electronic_Energy_ev -17325.78824

PM7_Dipole_Debye 2.32353

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 258.99

PM7_COSMO_Volue_cubic_ang 291.35

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.2030498115090364

OPENEYE_Name 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol

SMILES c1cc(ccc1C(c2ccc(cc2)O)(C)C)O

Canonical_SMILES CC(c1ccc(cc1)O)(c1ccc(cc1)O)C

InChI 1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

InChI_3D 1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/rA:33nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;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 DB06973

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06973.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06973.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06973.sdf

Formula	C₁₅H₁₆O₂
MW	228.29
InChIKey	IISBACLAFKSPIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
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	3.05
logP	3.4237
PSA	40.46
MR	69.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.1785
PM7_Total_Energy_ev	-2648.85893
PM7_Electronic_Energy_ev	-17325.78824
PM7_Dipole_Debye	2.32353
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	258.99
PM7_COSMO_Volue_cubic_ang	291.35
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.2030498115090364
OPENEYE_Name	4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol
SMILES	c1cc(ccc1C(c2ccc(cc2)O)(C)C)O
Canonical_SMILES	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI	1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChI_3D	1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/rA:33nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;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	DB06973
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06973.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06973.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06973.sdf