CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08909 (8531)

Formula C₃₃H₃₈O₆

MW 530.66

InChIKey ZSDBFLMJVAGKOU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 20

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 6.83

logP 6.0533

PSA 78.9

MR 151.535

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.40235

PM7_Total_Energy_ev -6339.01849

PM7_Electronic_Energy_ev -66077.00965

PM7_Dipole_Debye 2.83007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 510.92

PM7_COSMO_Volue_cubic_ang 700.51

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 9.629

PM7_Global_Hardness_ev 4.8145

PM7_Global_Softness_ev 0.2077058884619379

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.203625

PM7_Electrophilicity_ev 2.2142804289126596

OPENEYE_Name 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate

SMILES c1ccc(cc1)CCCC(=O)OCC(COC(=O)CCCc2ccccc2)OC(=O)CCCc3ccccc3

Canonical_SMILES O=C(OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1

InChI 1/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2

InChI_3D 1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,28,29,30,10,11,12,13,14,15,22,23,24,25,26,27,31,32,16,17,18,33,19,20,21,34,35,36,37,38,39/E:(1,2)(4,5,6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(27,28)(31,32)(34,35)(37,38)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;;;s31s32;d19;d20;d21;s19s31;s20s32;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:;-1.7321,17.0208,0;-8.3764,7.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8646,16.5233,0;-2.5996,16.5233,0;-7.8789,8.5119,0;-7.8789,6.7769,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,15.5181,0;-2.5996,15.5181,0;-6.8737,8.5119,0;-6.8737,6.7769,0;0,2.0104,0;-1.7321,15.0104,0;-6.366,7.6444,0;0,6.0104,0;-1.7321,11.0104,0;-2.366,7.6444,0;0,3.0104,0;-1.7321,14.0104,0;-5.366,7.6444,0;0,5.0104,0;-1.7321,12.0104,0;-3.366,7.6444,0;0,4.0104,0;-1.7321,13.0104,0;-4.366,7.6444,0;-.866,7.5104,0;-.866,9.5104,0;-.866,8.5104,0;.866,6.5104,0;-2.5981,10.5104,0;-1.866,6.7783,0;-.866,6.5104,0;-.866,10.5104,0;-1.866,8.5104,0;0,-.5,0;-1.7321,17.5208,0;-8.8764,7.6444,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,16.7739,0;-3.0322,16.7739,0;-8.1296,8.9445,0;-8.1296,6.3442,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,15.2694,0;-3.0333,15.2694,0;-6.625,8.9456,0;-6.625,6.3431,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,14.0104,0;-2.2321,14.0104,0;-5.366,8.1444,0;-5.366,7.1444,0;.5,5.0104,0;-.5,5.0104,0;-2.2321,12.0104,0;-1.2321,12.0104,0;-3.366,7.1444,0;-3.366,8.1444,0;-.5,4.0104,0;.5,4.0104,0;-1.2321,13.0104,0;-2.2321,13.0104,0;-4.366,8.1444,0;-4.366,7.1444,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.366,8.5104,0;

Duplicates DB08909

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08909.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08909.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08909.sdf

Formula	C₃₃H₃₈O₆
MW	530.66
InChIKey	ZSDBFLMJVAGKOU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	20
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	6.83
logP	6.0533
PSA	78.9
MR	151.535
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.40235
PM7_Total_Energy_ev	-6339.01849
PM7_Electronic_Energy_ev	-66077.00965
PM7_Dipole_Debye	2.83007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	510.92
PM7_COSMO_Volue_cubic_ang	700.51
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	9.629
PM7_Global_Hardness_ev	4.8145
PM7_Global_Softness_ev	0.2077058884619379
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.203625
PM7_Electrophilicity_ev	2.2142804289126596
OPENEYE_Name	2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate
SMILES	c1ccc(cc1)CCCC(=O)OCC(COC(=O)CCCc2ccccc2)OC(=O)CCCc3ccccc3
Canonical_SMILES	O=C(OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1
InChI	1/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
InChI_3D	1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,28,29,30,10,11,12,13,14,15,22,23,24,25,26,27,31,32,16,17,18,33,19,20,21,34,35,36,37,38,39/E:(1,2)(4,5,6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(22,23)(25,26)(27,28)(31,32)(34,35)(37,38)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24s27;;;s31s32;d19;d20;d21;s19s31;s20s32;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:;-1.7321,17.0208,0;-8.3764,7.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8646,16.5233,0;-2.5996,16.5233,0;-7.8789,8.5119,0;-7.8789,6.7769,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,15.5181,0;-2.5996,15.5181,0;-6.8737,8.5119,0;-6.8737,6.7769,0;0,2.0104,0;-1.7321,15.0104,0;-6.366,7.6444,0;0,6.0104,0;-1.7321,11.0104,0;-2.366,7.6444,0;0,3.0104,0;-1.7321,14.0104,0;-5.366,7.6444,0;0,5.0104,0;-1.7321,12.0104,0;-3.366,7.6444,0;0,4.0104,0;-1.7321,13.0104,0;-4.366,7.6444,0;-.866,7.5104,0;-.866,9.5104,0;-.866,8.5104,0;.866,6.5104,0;-2.5981,10.5104,0;-1.866,6.7783,0;-.866,6.5104,0;-.866,10.5104,0;-1.866,8.5104,0;0,-.5,0;-1.7321,17.5208,0;-8.8764,7.6444,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,16.7739,0;-3.0322,16.7739,0;-8.1296,8.9445,0;-8.1296,6.3442,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,15.2694,0;-3.0333,15.2694,0;-6.625,8.9456,0;-6.625,6.3431,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,14.0104,0;-2.2321,14.0104,0;-5.366,8.1444,0;-5.366,7.1444,0;.5,5.0104,0;-.5,5.0104,0;-2.2321,12.0104,0;-1.2321,12.0104,0;-3.366,7.1444,0;-3.366,8.1444,0;-.5,4.0104,0;.5,4.0104,0;-1.2321,13.0104,0;-2.2321,13.0104,0;-4.366,8.1444,0;-4.366,7.1444,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,9.5104,0;-.366,9.5104,0;-.366,8.5104,0;
Duplicates	DB08909
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08909.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08909.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08909.sdf