CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12176 (9914)

Formula C₂₇H₅₀O₆

MW 470.69

InChIKey VLPFTAMPNXLGLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 26

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 8.62

logP 7.0661

PSA 78.9

MR 135.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.8684

PM7_Total_Energy_ev -5766.50061

PM7_Electronic_Energy_ev -59071.32355

PM7_Dipole_Debye 3.68146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 511.34

PM7_COSMO_Volue_cubic_ang 672.53

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 11.504

PM7_Global_Hardness_ev 5.752

PM7_Global_Softness_ev 0.17385257301808066

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.438

PM7_Electrophilicity_ev 2.0717945062586924

OPENEYE_Name 2,3-di(octanoyloxy)propyl octanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC

InChI 1/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

InChI_3D 1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

AuxInfo 1/0/N:4,5,6,10,11,12,16,17,18,22,23,24,19,20,21,13,14,15,7,8,9,25,26,27,1,2,3,28,29,30,31,32,33/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s20;s18s21;;;s25s26;d1;d2;d3;s1s25;s2s26;s3s27;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-12,1.7321,0;-1.634,9.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-11,1.7321,0;-1.634,8.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-12,1.2321,0;-12,2.2321,0;-12.5,1.7321,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.2321,0;-11,1.2321,0;-1.134,8.366,0;-2.134,8.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,1.2321,0;-10,2.2321,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-2.134,6.366,0;-1.134,6.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates DB12176

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12176.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12176.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12176.sdf

Formula	C₂₇H₅₀O₆
MW	470.69
InChIKey	VLPFTAMPNXLGLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	26
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	8.62
logP	7.0661
PSA	78.9
MR	135.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.8684
PM7_Total_Energy_ev	-5766.50061
PM7_Electronic_Energy_ev	-59071.32355
PM7_Dipole_Debye	3.68146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	511.34
PM7_COSMO_Volue_cubic_ang	672.53
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	11.504
PM7_Global_Hardness_ev	5.752
PM7_Global_Softness_ev	0.17385257301808066
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.438
PM7_Electrophilicity_ev	2.0717945062586924
OPENEYE_Name	2,3-di(octanoyloxy)propyl octanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI	1/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
InChI_3D	1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
AuxInfo	1/0/N:4,5,6,10,11,12,16,17,18,22,23,24,19,20,21,13,14,15,7,8,9,25,26,27,1,2,3,28,29,30,31,32,33/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17s20;s18s21;;;s25s26;d1;d2;d3;s1s25;s2s26;s3s27;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;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-5,1.7321,0;-1.634,2.366,0;-3.5,-6.0622,0;-12,1.7321,0;-1.634,9.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-11,1.7321,0;-1.634,8.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-12,1.2321,0;-12,2.2321,0;-12.5,1.7321,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.2321,0;-11,1.2321,0;-1.134,8.366,0;-2.134,8.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,1.2321,0;-10,2.2321,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-2.134,6.366,0;-1.134,6.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	DB12176
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12176.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12176.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12176.sdf