CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14102_s0 (11814)

Formula C₂₇H₅₀O₆

MW 470.69

InChIKey DGSZGZSCHSQXFV-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 23

Unbranched_Chain 4

Chiral_Centers 3

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 8.41

logP 6.6338

PSA 78.9

MR 135.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.89382

PM7_Total_Energy_ev -5766.43917

PM7_Electronic_Energy_ev -60902.84948

PM7_Dipole_Debye 4.23136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.507

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 500.36

PM7_COSMO_Volue_cubic_ang 674.72

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 10.507

PM7_Energy_Gap_ev 11.516

PM7_Global_Hardness_ev 5.758

PM7_Global_Softness_ev 0.1736714136853074

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.4395

PM7_Electrophilicity_ev 1.9584057832580757

OPENEYE_Name 2,3-bis[[(2~{S})-2-ethylhexanoyl]oxy]propyl (2~{S})-2-ethylhexanoate

SMILES C(=O)(C(CC)CCCC)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)O[C@H](COC(=O)[C@H](CCCC)CC)COC(=O)[C@H](CCCC)CC)CC

InChI 1/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3

InChI_3D 1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3/t21-,22-,23-/m0/s1

AuxInfo 1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,28,29,30,31,32,33/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)(25,26)(28,29)(31,32)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;;;s1s13s19;s2s14s20;s3s15s21;s22s23;d1;d2;d3;s1s22;s2s23;s3s27;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s25;s26;s27;/rC:;2.5,4.3301,0;-.366,4.0981,0;2.9641,-2.866,0;5,8.6603,0;.768,8.0622,0;-2.2321,.134,0;1.268,6.1962,0;-2.2321,2.866,0;2.0981,-2.366,0;4.5,7.7942,0;.268,7.1962,0;-1.366,-.366,0;2.134,5.6962,0;-1.7321,3.7321,0;1.2321,-1.866,0;4,6.9282,0;-.232,6.3301,0;.366,-1.366,0;3.5,6.0622,0;-.732,5.4641,0;0,1.7321,0;1,3.4641,0;-.5,-.866,0;3,5.1962,0;-1.232,4.5981,0;.5,2.5981,0;1,0,0;3,3.4641,0;.5,4.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;5.433,8.4103,0;4.567,8.9103,0;5.25,9.0933,0;1.201,7.8122,0;.3349,8.3122,0;1.018,8.4952,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.518,6.6292,0;1.018,5.7631,0;.8349,6.4462,0;-1.799,2.616,0;-2.4821,2.433,0;-2.6651,3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;4.067,8.0442,0;4.933,7.5442,0;-.1651,7.4462,0;.701,6.9462,0;-1.116,.067,0;-1.616,-.799,0;1.884,5.2631,0;2.384,6.1292,0;-2.1651,3.9821,0;-1.299,3.4821,0;1.4821,-1.433,0;.9821,-2.299,0;3.567,7.1782,0;4.433,6.6782,0;-.6651,6.5801,0;.201,6.0801,0;.616,-.933,0;.116,-1.799,0;3.067,6.3122,0;3.933,5.8122,0;-.299,5.2141,0;-1.1651,5.7141,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.75,-1.299,0;3.433,4.9462,0;-1.6651,4.8481,0;.933,2.3481,0;

Duplicates DB14102_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14102_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14102_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14102_s0.sdf

Formula	C₂₇H₅₀O₆
MW	470.69
InChIKey	DGSZGZSCHSQXFV-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	23
Unbranched_Chain	4
Chiral_Centers	3
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	8.41
logP	6.6338
PSA	78.9
MR	135.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.89382
PM7_Total_Energy_ev	-5766.43917
PM7_Electronic_Energy_ev	-60902.84948
PM7_Dipole_Debye	4.23136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.507
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	500.36
PM7_COSMO_Volue_cubic_ang	674.72
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	10.507
PM7_Energy_Gap_ev	11.516
PM7_Global_Hardness_ev	5.758
PM7_Global_Softness_ev	0.1736714136853074
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.4395
PM7_Electrophilicity_ev	1.9584057832580757
OPENEYE_Name	2,3-bis[[(2~{S})-2-ethylhexanoyl]oxy]propyl (2~{S})-2-ethylhexanoate
SMILES	C(=O)(C(CC)CCCC)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)O[C@H](COC(=O)[C@H](CCCC)CC)COC(=O)[C@H](CCCC)CC)CC
InChI	1/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3
InChI_3D	1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3/t21-,22-,23-/m0/s1
AuxInfo	1/0/N:4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,1,2,3,28,29,30,31,32,33/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)(25,26)(28,29)(31,32)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;;;s1s13s19;s2s14s20;s3s15s21;s22s23;d1;d2;d3;s1s22;s2s23;s3s27;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s25;s26;s27;/rC:;2.5,4.3301,0;-.366,4.0981,0;2.9641,-2.866,0;5,8.6603,0;.768,8.0622,0;-2.2321,.134,0;1.268,6.1962,0;-2.2321,2.866,0;2.0981,-2.366,0;4.5,7.7942,0;.268,7.1962,0;-1.366,-.366,0;2.134,5.6962,0;-1.7321,3.7321,0;1.2321,-1.866,0;4,6.9282,0;-.232,6.3301,0;.366,-1.366,0;3.5,6.0622,0;-.732,5.4641,0;0,1.7321,0;1,3.4641,0;-.5,-.866,0;3,5.1962,0;-1.232,4.5981,0;.5,2.5981,0;1,0,0;3,3.4641,0;.5,4.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;5.433,8.4103,0;4.567,8.9103,0;5.25,9.0933,0;1.201,7.8122,0;.3349,8.3122,0;1.018,8.4952,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.518,6.6292,0;1.018,5.7631,0;.8349,6.4462,0;-1.799,2.616,0;-2.4821,2.433,0;-2.6651,3.116,0;1.8481,-2.799,0;2.3481,-1.933,0;4.067,8.0442,0;4.933,7.5442,0;-.1651,7.4462,0;.701,6.9462,0;-1.116,.067,0;-1.616,-.799,0;1.884,5.2631,0;2.384,6.1292,0;-2.1651,3.9821,0;-1.299,3.4821,0;1.4821,-1.433,0;.9821,-2.299,0;3.567,7.1782,0;4.433,6.6782,0;-.6651,6.5801,0;.201,6.0801,0;.616,-.933,0;.116,-1.799,0;3.067,6.3122,0;3.933,5.8122,0;-.299,5.2141,0;-1.1651,5.7141,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.75,-1.299,0;3.433,4.9462,0;-1.6651,4.8481,0;.933,2.3481,0;
Duplicates	DB14102_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14102_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14102_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14102_s0.sdf