CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05785 (5561)

Formula C₂₃H₃₂O₂

MW 340.5

InChIKey JMPZTWDLOGTBPM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 6.272

PSA 37.3

MR 109.546

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.2854

PM7_Total_Energy_ev -3848.29819

PM7_Electronic_Energy_ev -31393.30778

PM7_Dipole_Debye 4.84518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 415.8

PM7_COSMO_Volue_cubic_ang 472.96

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.000828639082752

OPENEYE_Name (2~{E},4~{E},6~{E})-7-(3,5-di~{tert}-butylphenyl)-3-methyl-octa-2,4,6-trienoic acid

SMILES c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(=CC=CC(=CC(=O)O)C)C

Canonical_SMILES C/C(=CC=CC(=CC(=O)O)C)/c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI 1/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+

AuxInfo 1/1/N:15,14,16,17,18,19,20,21,7,8,9,10,1,2,3,12,11,4,5,6,13,22,23,24,25/E:(3,4,5,6,7,8)(13,14)(19,20)(22,23)(24,25)/F:15,14,16,17,18,19,20,21,7,8,9,10,1,2,3,12,11,4,5,6,13,22,23,25,24/E:(3,4,5,6,7,8)(13,14)(19,20)(22,23)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;s7;;s4w9;s8w10;s10;s11;s12;;;;;;;s5s16s17s18;s6s19s20s21;d13;s13;s1;s2;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4648,-.0063,0;-4.3316,.4925,0;-2.5995,.495,0;-6.0636,.49,0;-1.7328,-.0038,0;-5.1969,-.0088,0;-6.0651,1.49,0;-1.7313,-1.0038,0;-5.1954,-1.0088,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;1.7328,-.0038,0;0,3.0104,0;-5.1998,1.9912,0;-6.9318,1.9887,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,-.5063,0;-4.3323,.9925,0;-2.6003,.995,0;-6.4963,.2393,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-5.6954,-1.0095,0;-4.6954,-1.0081,0;-5.1947,-1.5088,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-6.9326,2.4887,0;

Duplicates DB05785

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05785.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05785.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05785.sdf

Formula	C₂₃H₃₂O₂
MW	340.5
InChIKey	JMPZTWDLOGTBPM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	6.272
PSA	37.3
MR	109.546
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.2854
PM7_Total_Energy_ev	-3848.29819
PM7_Electronic_Energy_ev	-31393.30778
PM7_Dipole_Debye	4.84518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	415.8
PM7_COSMO_Volue_cubic_ang	472.96
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.000828639082752
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-(3,5-di~{tert}-butylphenyl)-3-methyl-octa-2,4,6-trienoic acid
SMILES	c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	C/C(=CC=CC(=CC(=O)O)C)/c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI	1/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
AuxInfo	1/1/N:15,14,16,17,18,19,20,21,7,8,9,10,1,2,3,12,11,4,5,6,13,22,23,24,25/E:(3,4,5,6,7,8)(13,14)(19,20)(22,23)(24,25)/F:15,14,16,17,18,19,20,21,7,8,9,10,1,2,3,12,11,4,5,6,13,22,23,25,24/E:(3,4,5,6,7,8)(13,14)(19,20)(22,23)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;s7;;s4w9;s8w10;s10;s11;s12;;;;;;;s5s16s17s18;s6s19s20s21;d13;s13;s1;s2;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-3.4648,-.0063,0;-4.3316,.4925,0;-2.5995,.495,0;-6.0636,.49,0;-1.7328,-.0038,0;-5.1969,-.0088,0;-6.0651,1.49,0;-1.7313,-1.0038,0;-5.1954,-1.0088,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;1.7328,-.0038,0;0,3.0104,0;-5.1998,1.9912,0;-6.9318,1.9887,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,-.5063,0;-4.3323,.9925,0;-2.6003,.995,0;-6.4963,.2393,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-5.6954,-1.0095,0;-4.6954,-1.0081,0;-5.1947,-1.5088,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-6.9326,2.4887,0;
Duplicates	DB05785
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05785.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05785.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05785.sdf