CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08388 (7986)

Formula C₂₀H₁₉FN₂O₆

MW 402.38

InChIKey XRSYNYGEEYTXJV-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.1858

PSA 102.96

MR 106.488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.58473

PM7_Total_Energy_ev -5322.27577

PM7_Electronic_Energy_ev -41620.54771

PM7_Dipole_Debye 1.5298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 382.18

PM7_COSMO_Volue_cubic_ang 454.89

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 3.5212647702407

OPENEYE_Name 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]hexahydropyrimidine-2,4,6-trione

SMILES c1cc(ccc1Oc2ccc(cc2)F)OC3(C(=O)NC(=O)NC3=O)CCOCC

Canonical_SMILES CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O

InChI 1/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)/f/h22-23H

InChI_3D 1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

AuxInfo 1/1/N:17,19,7,8,5,6,1,2,3,4,18,20,12,10,9,11,13,14,15,16,29,21,22,23,24,25,28,26,27/E:(3,4)(5,6)(7,8)(9,10)(17,18)(22,23)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;s13s14;;s16;s17;s18;s13s15;s14s15;d13;d14;d15;s9s10;s11s16;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-2.0276,3.6648,0;-3.6574,3.0699,0;-1.6829,2.7206,0;-3.3127,2.1257,0;-5.238,4.8829,0;-4.9383,6.5918,0;-6.2281,5.0565,0;-5.9284,6.7654,0;-3.0131,3.8347,0;-4.5981,5.6514,0;-2.3237,1.9462,0;-6.5783,5.9987,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.9566,-5.4068,0;-.5955,-1.6456,0;-1.6164,-4.4665,0;-.9358,-2.5859,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.6131,5.4786,0;-1.7237,.3023,0;-1.2761,-3.5262,0;-7.5632,6.1714,0;-1.7071,4.0486,0;-4.1498,3.157,0;-1.1902,2.6357,0;-3.6349,1.7433,0;-5.0659,4.4134,0;-4.6167,6.9746,0;-6.548,4.6722,0;-6.0984,7.2356,0;-1.4865,-5.577,0;-2.4268,-5.2367,0;-2.1268,-5.877,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.0865,-4.2964,0;-1.1462,-4.6367,0;-.4656,-2.756,0;-1.4059,-2.4157,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB08388

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08388.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08388.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08388.sdf

Formula	C₂₀H₁₉FN₂O₆
MW	402.38
InChIKey	XRSYNYGEEYTXJV-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.1858
PSA	102.96
MR	106.488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.58473
PM7_Total_Energy_ev	-5322.27577
PM7_Electronic_Energy_ev	-41620.54771
PM7_Dipole_Debye	1.5298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	382.18
PM7_COSMO_Volue_cubic_ang	454.89
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	3.5212647702407
OPENEYE_Name	5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]hexahydropyrimidine-2,4,6-trione
SMILES	c1cc(ccc1Oc2ccc(cc2)F)OC3(C(=O)NC(=O)NC3=O)CCOCC
Canonical_SMILES	CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O
InChI	1/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)/f/h22-23H
InChI_3D	1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
AuxInfo	1/1/N:17,19,7,8,5,6,1,2,3,4,18,20,12,10,9,11,13,14,15,16,29,21,22,23,24,25,28,26,27/E:(3,4)(5,6)(7,8)(9,10)(17,18)(22,23)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;s13s14;;s16;s17;s18;s13s15;s14s15;d13;d14;d15;s9s10;s11s16;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:-2.0276,3.6648,0;-3.6574,3.0699,0;-1.6829,2.7206,0;-3.3127,2.1257,0;-5.238,4.8829,0;-4.9383,6.5918,0;-6.2281,5.0565,0;-5.9284,6.7654,0;-3.0131,3.8347,0;-4.5981,5.6514,0;-2.3237,1.9462,0;-6.5783,5.9987,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.9566,-5.4068,0;-.5955,-1.6456,0;-1.6164,-4.4665,0;-.9358,-2.5859,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.6131,5.4786,0;-1.7237,.3023,0;-1.2761,-3.5262,0;-7.5632,6.1714,0;-1.7071,4.0486,0;-4.1498,3.157,0;-1.1902,2.6357,0;-3.6349,1.7433,0;-5.0659,4.4134,0;-4.6167,6.9746,0;-6.548,4.6722,0;-6.0984,7.2356,0;-1.4865,-5.577,0;-2.4268,-5.2367,0;-2.1268,-5.877,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.0865,-4.2964,0;-1.1462,-4.6367,0;-.4656,-2.756,0;-1.4059,-2.4157,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB08388
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08388.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08388.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08388.sdf