CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13008 (10772)

Formula C₂₃H₃₂O₂

MW 340.5

InChIKey ZDRSNHRWLQQICP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 6.18

logP 6.0187

PSA 40.46

MR 107.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.77583

PM7_Total_Energy_ev -3848.52991

PM7_Electronic_Energy_ev -34595.39035

PM7_Dipole_Debye 1.29643

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 362.16

PM7_COSMO_Volue_cubic_ang 469.81

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.941

PM7_Global_Hardness_ev 4.4705

PM7_Global_Softness_ev 0.2236886254333967

PM7_Chemical_Potential_ev -4.2495

PM7_Electronigativity_ev 4.2495

PM7_Back_Donation_Energy_ev -1.117625

PM7_Electrophilicity_ev 2.0197125880773963

OPENEYE_Name 2-~{tert}-butyl-4-[1-(3-~{tert}-butyl-4-hydroxy-phenyl)-1-methyl-ethyl]phenol

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

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

InChI 1/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3

InChI_3D 1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3

AuxInfo 1/0/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,8,9,10,11,12,22,23,21,24,25/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;;;;;;;s7s8s13s14;s9s15s16s17;s10s18s19s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/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,-1,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.2376,-5.6176,0;-2.2324,-3.8826,0;-2.6025,-5.2476,0;0,-1,0;1.735,2.0001,0;-1.735,-4.7501,0;0,3.7604,0;0,-6.5104,0;-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,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;-.8038,-5.3689,0;-1.6713,-5.8664,0;-.9888,-6.0514,0;-2.6662,-4.1314,0;-1.7987,-3.6339,0;-2.4812,-3.4489,0;-2.3538,-5.6813,0;-2.8512,-4.8138,0;-3.0362,-5.4963,0;-.433,4.0104,0;.433,-6.7604,0;

Duplicates DB13008

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13008.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13008.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13008.sdf

Formula	C₂₃H₃₂O₂
MW	340.5
InChIKey	ZDRSNHRWLQQICP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	6.18
logP	6.0187
PSA	40.46
MR	107.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.77583
PM7_Total_Energy_ev	-3848.52991
PM7_Electronic_Energy_ev	-34595.39035
PM7_Dipole_Debye	1.29643
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	362.16
PM7_COSMO_Volue_cubic_ang	469.81
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.941
PM7_Global_Hardness_ev	4.4705
PM7_Global_Softness_ev	0.2236886254333967
PM7_Chemical_Potential_ev	-4.2495
PM7_Electronigativity_ev	4.2495
PM7_Back_Donation_Energy_ev	-1.117625
PM7_Electrophilicity_ev	2.0197125880773963
OPENEYE_Name	2-~{tert}-butyl-4-[1-(3-~{tert}-butyl-4-hydroxy-phenyl)-1-methyl-ethyl]phenol
SMILES	c1cc(c(cc1C(c2ccc(c(c2)C(C)(C)C)O)(C)C)C(C)(C)C)O
Canonical_SMILES	Oc1ccc(cc1C(C)(C)C)C(c1ccc(c(c1)C(C)(C)C)O)(C)C
InChI	1/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3
InChI_3D	1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3
AuxInfo	1/0/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,8,9,10,11,12,22,23,21,24,25/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;;;;;;;;;s7s8s13s14;s9s15s16s17;s10s18s19s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/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,-1,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.2376,-5.6176,0;-2.2324,-3.8826,0;-2.6025,-5.2476,0;0,-1,0;1.735,2.0001,0;-1.735,-4.7501,0;0,3.7604,0;0,-6.5104,0;-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,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;-.8038,-5.3689,0;-1.6713,-5.8664,0;-.9888,-6.0514,0;-2.6662,-4.1314,0;-1.7987,-3.6339,0;-2.4812,-3.4489,0;-2.3538,-5.6813,0;-2.8512,-4.8138,0;-3.0362,-5.4963,0;-.433,4.0104,0;.433,-6.7604,0;
Duplicates	DB13008
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13008.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13008.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13008.sdf