CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16930 (13209)

Formula C₂₄H₂₀O₆

MW 404.42

InChIKey HIZCTWCPHWUPFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.83

logP 3.926

PSA 78.9

MR 108.937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.18357

PM7_Total_Energy_ev -4988.95959

PM7_Electronic_Energy_ev -39688.99859

PM7_Dipole_Debye 4.23209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 425.73

PM7_COSMO_Volue_cubic_ang 480.67

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -5.385

PM7_Electronigativity_ev 5.385

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 3.0627614068441065

OPENEYE_Name 2,3-dibenzoyloxypropyl benzoate

SMILES c1ccc(cc1)C(=O)OCC(COC(=O)c2ccccc2)OC(=O)c3ccccc3

Canonical_SMILES O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1

InChI 1/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2

InChI_3D 1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,16,17,18,24,19,20,21,25,26,27,28,29,30/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(25,26)(28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17;s18;;;s22s23;d19;d20;d21;s19s22;s20s23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;/rC:;-1.7321,11.0208,0;-5.3764,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8646,10.5233,0;-2.5996,10.5233,0;-4.8789,5.5119,0;-4.8789,3.7769,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,9.5181,0;-2.5996,9.5181,0;-3.8737,5.5119,0;-3.8737,3.7769,0;0,2.0104,0;-1.7321,9.0104,0;-3.366,4.6444,0;0,3.0104,0;-1.7321,8.0104,0;-2.366,4.6444,0;-.866,4.5104,0;-.866,6.5104,0;-.866,5.5104,0;.866,3.5104,0;-2.5981,7.5104,0;-1.866,3.7783,0;-.866,3.5104,0;-.866,7.5104,0;-1.866,5.5104,0;0,-.5,0;-1.7321,11.5208,0;-5.8764,4.6444,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,10.7739,0;-3.0322,10.7739,0;-5.1296,5.9445,0;-5.1296,3.3442,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,9.2694,0;-3.0333,9.2694,0;-3.625,5.9456,0;-3.625,3.3431,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;

Duplicates DB16930

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16930.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16930.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16930.sdf

Formula	C₂₄H₂₀O₆
MW	404.42
InChIKey	HIZCTWCPHWUPFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.83
logP	3.926
PSA	78.9
MR	108.937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.18357
PM7_Total_Energy_ev	-4988.95959
PM7_Electronic_Energy_ev	-39688.99859
PM7_Dipole_Debye	4.23209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	425.73
PM7_COSMO_Volue_cubic_ang	480.67
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-5.385
PM7_Electronigativity_ev	5.385
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	3.0627614068441065
OPENEYE_Name	2,3-dibenzoyloxypropyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC(COC(=O)c2ccccc2)OC(=O)c3ccccc3
Canonical_SMILES	O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChI	1/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2
InChI_3D	1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,16,17,18,24,19,20,21,25,26,27,28,29,30/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)(25,26)(28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;s17;s18;;;s22s23;d19;d20;d21;s19s22;s20s23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;/rC:;-1.7321,11.0208,0;-5.3764,4.6444,0;-.8675,.4975,0;.8675,.4975,0;-.8646,10.5233,0;-2.5996,10.5233,0;-4.8789,5.5119,0;-4.8789,3.7769,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,9.5181,0;-2.5996,9.5181,0;-3.8737,5.5119,0;-3.8737,3.7769,0;0,2.0104,0;-1.7321,9.0104,0;-3.366,4.6444,0;0,3.0104,0;-1.7321,8.0104,0;-2.366,4.6444,0;-.866,4.5104,0;-.866,6.5104,0;-.866,5.5104,0;.866,3.5104,0;-2.5981,7.5104,0;-1.866,3.7783,0;-.866,3.5104,0;-.866,7.5104,0;-1.866,5.5104,0;0,-.5,0;-1.7321,11.5208,0;-5.8764,4.6444,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,10.7739,0;-3.0322,10.7739,0;-5.1296,5.9445,0;-5.1296,3.3442,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,9.2694,0;-3.0333,9.2694,0;-3.625,5.9456,0;-3.625,3.3431,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;
Duplicates	DB16930
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16930.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16930.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16930.sdf