CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11677 (9383)

Formula C₂₄H₄₄O₆

MW 428.61

InChIKey PJHKBYALYHRYSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 23

Unbranched_Chain 6

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 7.14

logP 5.8958

PSA 78.9

MR 121.337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.61602

PM7_Total_Energy_ev -5316.63753

PM7_Electronic_Energy_ev -49909.57635

PM7_Dipole_Debye 5.44035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 477.89

PM7_COSMO_Volue_cubic_ang 605.58

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 11.585

PM7_Global_Hardness_ev 5.7925

PM7_Global_Softness_ev 0.17263703064307295

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.448125

PM7_Electrophilicity_ev 2.073776629261977

OPENEYE_Name 2,3-di(heptanoyloxy)propyl heptanoate

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

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

InChI 1/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3

InChI_3D 1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3

AuxInfo 1/0/N:4,5,6,10,11,12,16,17,18,19,20,21,13,14,15,7,8,9,22,23,24,1,2,3,25,26,27,28,29,30/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14s17;s15s18;;;s22s23;d1;d2;d3;s1s22;s2s23;s3s24;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;/rC:;-5,1.7321,0;-1.634,2.366,0;-3,-5.1962,0;-11,1.7321,0;-1.634,8.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-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;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-11,1.2321,0;-11,2.2321,0;-11.5,1.7321,0;-1.134,8.366,0;-2.134,8.366,0;-1.634,8.866,0;-.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;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,2.2321,0;-10,1.2321,0;-2.134,7.366,0;-1.134,7.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,2.2321,0;-9,1.2321,0;-2.134,6.366,0;-1.134,6.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates DB11677

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11677.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11677.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11677.sdf

Formula	C₂₄H₄₄O₆
MW	428.61
InChIKey	PJHKBYALYHRYSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	23
Unbranched_Chain	6
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	7.14
logP	5.8958
PSA	78.9
MR	121.337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.61602
PM7_Total_Energy_ev	-5316.63753
PM7_Electronic_Energy_ev	-49909.57635
PM7_Dipole_Debye	5.44035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	477.89
PM7_COSMO_Volue_cubic_ang	605.58
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	11.585
PM7_Global_Hardness_ev	5.7925
PM7_Global_Softness_ev	0.17263703064307295
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.448125
PM7_Electrophilicity_ev	2.073776629261977
OPENEYE_Name	2,3-di(heptanoyloxy)propyl heptanoate
SMILES	C(=O)(CCCCCC)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	1/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
InChI_3D	1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
AuxInfo	1/0/N:4,5,6,10,11,12,16,17,18,19,20,21,13,14,15,7,8,9,22,23,24,1,2,3,25,26,27,28,29,30/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14s17;s15s18;;;s22s23;d1;d2;d3;s1s22;s2s23;s3s24;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;/rC:;-5,1.7321,0;-1.634,2.366,0;-3,-5.1962,0;-11,1.7321,0;-1.634,8.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-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;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-11,1.2321,0;-11,2.2321,0;-11.5,1.7321,0;-1.134,8.366,0;-2.134,8.366,0;-1.634,8.866,0;-.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;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,2.2321,0;-10,1.2321,0;-2.134,7.366,0;-1.134,7.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,2.2321,0;-9,1.2321,0;-2.134,6.366,0;-1.134,6.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	DB11677
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11677.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11677.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11677.sdf