CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05123 (5347)

Formula C₁₆H₃₀O₅

MW 302.41

InChIKey SDMBRCRVFFHJKR-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5652

PSA 83.83

MR 83.1346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.87882

PM7_Total_Energy_ev -3848.90114

PM7_Electronic_Energy_ev -26754.45635

PM7_Dipole_Debye 2.43046

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev 0.857

PM7_COSMO_Area_square_ang 372.45

PM7_COSMO_Volue_cubic_ang 406.1

PM7_Electron_Affinity_ev -0.857

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 10.765

PM7_Global_Hardness_ev 5.3825

PM7_Global_Softness_ev 0.18578727357176034

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.345625

PM7_Electrophilicity_ev 1.902475638643753

OPENEYE_Name 6-(5-carboxy-5-methyl-hexoxy)-2,2-dimethyl-hexanoic acid

SMILES C(=O)(C(C)(C)CCCCOCCCCC(C(=O)O)(C)C)O

Canonical_SMILES OC(=O)C(CCCCOCCCCC(C(=O)O)(C)C)(C)C

InChI 1/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,17,19,18,20,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/F:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,19,17,20,18,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/rA:51nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s9;s10;s1s3s4s11;s2s5s6s12;d1;d2;s1;s2;s13s14;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;s19;s20;/rC:;-8.9282,.5359,0;-1.366,-.366,0;.366,-1.366,0;-8.5622,-.8301,0;-7.5622,.9019,0;-1.5,-2.5981,0;-6.3301,-.9641,0;-2,-3.4641,0;-5.4641,-1.4641,0;-1,-1.7321,0;-7.1962,-.4641,0;-2.866,-2.9641,0;-4.5981,-1.9641,0;-.5,-.866,0;-8.0622,.0359,0;1,0,0;-9.7942,.0359,0;-.5,.866,0;-8.9282,1.5359,0;-3.7321,-2.4641,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-8.9952,-.5801,0;-8.1292,-1.0801,0;-8.8122,-1.2631,0;-7.1292,.6519,0;-7.9952,1.1519,0;-7.3122,1.3349,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-4.8481,-2.3971,0;-4.3481,-1.5311,0;-.25,1.299,0;-9.3612,1.7859,0;

Duplicates DB05123

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05123.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05123.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05123.sdf

Formula	C₁₆H₃₀O₅
MW	302.41
InChIKey	SDMBRCRVFFHJKR-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5652
PSA	83.83
MR	83.1346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.87882
PM7_Total_Energy_ev	-3848.90114
PM7_Electronic_Energy_ev	-26754.45635
PM7_Dipole_Debye	2.43046
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	0.857
PM7_COSMO_Area_square_ang	372.45
PM7_COSMO_Volue_cubic_ang	406.1
PM7_Electron_Affinity_ev	-0.857
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	10.765
PM7_Global_Hardness_ev	5.3825
PM7_Global_Softness_ev	0.18578727357176034
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.345625
PM7_Electrophilicity_ev	1.902475638643753
OPENEYE_Name	6-(5-carboxy-5-methyl-hexoxy)-2,2-dimethyl-hexanoic acid
SMILES	C(=O)(C(C)(C)CCCCOCCCCC(C(=O)O)(C)C)O
Canonical_SMILES	OC(=O)C(CCCCOCCCCC(C(=O)O)(C)C)(C)C
InChI	1/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,17,19,18,20,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)/F:3,4,5,6,7,8,9,10,11,12,13,14,1,2,15,16,19,17,20,18,21/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/rA:51nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s9;s10;s1s3s4s11;s2s5s6s12;d1;d2;s1;s2;s13s14;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;s19;s20;/rC:;-8.9282,.5359,0;-1.366,-.366,0;.366,-1.366,0;-8.5622,-.8301,0;-7.5622,.9019,0;-1.5,-2.5981,0;-6.3301,-.9641,0;-2,-3.4641,0;-5.4641,-1.4641,0;-1,-1.7321,0;-7.1962,-.4641,0;-2.866,-2.9641,0;-4.5981,-1.9641,0;-.5,-.866,0;-8.0622,.0359,0;1,0,0;-9.7942,.0359,0;-.5,.866,0;-8.9282,1.5359,0;-3.7321,-2.4641,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-8.9952,-.5801,0;-8.1292,-1.0801,0;-8.8122,-1.2631,0;-7.1292,.6519,0;-7.9952,1.1519,0;-7.3122,1.3349,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-4.8481,-2.3971,0;-4.3481,-1.5311,0;-.25,1.299,0;-9.3612,1.7859,0;
Duplicates	DB05123
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05123.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05123.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05123.sdf