CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11936 (9655)

Formula C₁₉H₃₆O₅

MW 344.49

InChIKey HYHMLYSLQUKXKP-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.4699

PSA 94.83

MR 97.6324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.98843

PM7_Total_Energy_ev -4299.18235

PM7_Electronic_Energy_ev -33339.00801

PM7_Dipole_Debye 3.09964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 422.18

PM7_COSMO_Volue_cubic_ang 474.81

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 11.302

PM7_Global_Hardness_ev 5.651

PM7_Global_Softness_ev 0.1769598301185631

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.41275

PM7_Electrophilicity_ev 2.0607216421872234

OPENEYE_Name 8-hydroxy-2,2,14,14-tetramethyl-pentadecanedioic acid

SMILES C(=O)(C(C)(C)CCCCCC(CCCCCC(C(=O)O)(C)C)O)O

Canonical_SMILES OC(CCCCCC(C(=O)O)(C)C)CCCCCC(C(=O)O)(C)C

InChI 1/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,24,20,22,21,23/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)/gE:(1,2)/F:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,24,22,20,23,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,23)(22,24)/rA:60nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s14;s1s3s4s15;s2s5s6s16;d1;d2;s1;s2;s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;s24;/rC:;-7,-12.1244,0;-1.366,-.366,0;.366,-1.366,0;-5.634,-11.7583,0;-7.366,-10.7583,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-3,-5.1962,0;-4,-6.9282,0;-1,-1.7321,0;-6,-10.3923,0;-3.5,-6.0622,0;-.5,-.866,0;-6.5,-11.2583,0;1,0,0;-6.5,-12.9904,0;-.5,.866,0;-8,-12.1244,0;-4.366,-5.5622,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-5.884,-12.1913,0;-5.384,-11.3253,0;-5.201,-12.0083,0;-7.116,-10.3253,0;-7.616,-11.1913,0;-7.799,-10.5083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-.25,1.299,0;-8.25,-12.5574,0;-4.366,-5.0622,0;

Duplicates DB11936

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11936.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11936.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11936.sdf

Formula	C₁₉H₃₆O₅
MW	344.49
InChIKey	HYHMLYSLQUKXKP-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.4699
PSA	94.83
MR	97.6324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.98843
PM7_Total_Energy_ev	-4299.18235
PM7_Electronic_Energy_ev	-33339.00801
PM7_Dipole_Debye	3.09964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	422.18
PM7_COSMO_Volue_cubic_ang	474.81
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	11.302
PM7_Global_Hardness_ev	5.651
PM7_Global_Softness_ev	0.1769598301185631
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.41275
PM7_Electrophilicity_ev	2.0607216421872234
OPENEYE_Name	8-hydroxy-2,2,14,14-tetramethyl-pentadecanedioic acid
SMILES	C(=O)(C(C)(C)CCCCCC(CCCCCC(C(=O)O)(C)C)O)O
Canonical_SMILES	OC(CCCCCC(C(=O)O)(C)C)CCCCCC(C(=O)O)(C)C
InChI	1/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,24,20,22,21,23/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22,23,24)/gE:(1,2)/F:3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,1,2,18,19,24,22,20,23,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,23)(22,24)/rA:60nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s14;s1s3s4s15;s2s5s6s16;d1;d2;s1;s2;s17;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s23;s24;/rC:;-7,-12.1244,0;-1.366,-.366,0;.366,-1.366,0;-5.634,-11.7583,0;-7.366,-10.7583,0;-2,-3.4641,0;-5,-8.6603,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-5.5,-9.5263,0;-3,-5.1962,0;-4,-6.9282,0;-1,-1.7321,0;-6,-10.3923,0;-3.5,-6.0622,0;-.5,-.866,0;-6.5,-11.2583,0;1,0,0;-6.5,-12.9904,0;-.5,.866,0;-8,-12.1244,0;-4.366,-5.5622,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-5.884,-12.1913,0;-5.384,-11.3253,0;-5.201,-12.0083,0;-7.116,-10.3253,0;-7.616,-11.1913,0;-7.799,-10.5083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-.25,1.299,0;-8.25,-12.5574,0;-4.366,-5.0622,0;
Duplicates	DB11936
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11936.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11936.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11936.sdf