CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11452 (9202)

Formula C₁₈H₁₄F₃N₃O₆S

MW 457.38

InChIKey VBUNOIXRZNJNAD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.6995

PSA 128.61

MR 102.949

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.26661

PM7_Total_Energy_ev -6304.34557

PM7_Electronic_Energy_ev -45482.07525

PM7_Dipole_Debye 4.56811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 403.87

PM7_COSMO_Volue_cubic_ang 463.65

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.3130941671503193

OPENEYE_Name 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

SMILES c1cc(c(cc1n2c(=O)[nH]c(=O)n(c2=O)C)C)Oc3ccc(cc3)S(=O)(=O)C(F)(F)F

Canonical_SMILES Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C

InChI 1/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)/f/h22H

InChI_3D 1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

AuxInfo 1/1/N:16,17,1,3,4,5,6,2,7,8,9,10,12,11,14,13,15,18,28,29,30,19,21,20,23,22,24,25,26,27,31/E:(4,5)(6,7)(19,20,21)(28,29)/F:m/E:m/CRV:31.6/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;;;;s8;;;s13s14;s9s13s15;s14s15s17;d13;d14;d15;;;s10s11;s18;s18;s18;s12s18d25d26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s19;/rC:0,2.0052,0;0,3.0104,0;-.6451,6.3931,0;-1.5126,4.8906,0;-1.5157,6.8957,0;-2.3832,5.3932,0;1.735,2.0052,0;1.735,3.0104,0;.8675,1.5077,0;-.648,5.3931,0;.8675,3.5181,0;-2.3891,6.3983,0;;.8675,-1.5027,0;1.735,0,0;2.6025,3.5078,0;2.6003,-1.5065,0;-4.1212,7.3983,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.7551,7.7643,0;-3.7551,6.0323,0;.8675,4.5181,0;-4.9872,7.8983,0;-4.6212,6.5323,0;-3.6212,8.2643,0;-3.2551,6.8983,0;-.4326,1.7546,0;-.4337,3.2591,0;-.2118,6.6425,0;-1.5119,4.3906,0;-1.5142,7.3957,0;-2.8154,5.1419,0;2.1677,1.7546,0;2.8512,3.0741,0;2.3538,3.9416,0;3.0362,3.7566,0;2.3497,-1.9391,0;2.8509,-1.0738,0;3.0329,-1.7571,0;-.4326,-1.2558,0;

Duplicates DB11452

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11452.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11452.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11452.sdf

Formula	C₁₈H₁₄F₃N₃O₆S
MW	457.38
InChIKey	VBUNOIXRZNJNAD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.6995
PSA	128.61
MR	102.949
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.26661
PM7_Total_Energy_ev	-6304.34557
PM7_Electronic_Energy_ev	-45482.07525
PM7_Dipole_Debye	4.56811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	403.87
PM7_COSMO_Volue_cubic_ang	463.65
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.3130941671503193
OPENEYE_Name	1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILES	c1cc(c(cc1n2c(=O)[nH]c(=O)n(c2=O)C)C)Oc3ccc(cc3)S(=O)(=O)C(F)(F)F
Canonical_SMILES	Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C
InChI	1/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)/f/h22H
InChI_3D	1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
AuxInfo	1/1/N:16,17,1,3,4,5,6,2,7,8,9,10,12,11,14,13,15,18,28,29,30,19,21,20,23,22,24,25,26,27,31/E:(4,5)(6,7)(19,20,21)(28,29)/F:m/E:m/CRV:31.6/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;;;;s8;;;s13s14;s9s13s15;s14s15s17;d13;d14;d15;;;s10s11;s18;s18;s18;s12s18d25d26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s19;/rC:0,2.0052,0;0,3.0104,0;-.6451,6.3931,0;-1.5126,4.8906,0;-1.5157,6.8957,0;-2.3832,5.3932,0;1.735,2.0052,0;1.735,3.0104,0;.8675,1.5077,0;-.648,5.3931,0;.8675,3.5181,0;-2.3891,6.3983,0;;.8675,-1.5027,0;1.735,0,0;2.6025,3.5078,0;2.6003,-1.5065,0;-4.1212,7.3983,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.7551,7.7643,0;-3.7551,6.0323,0;.8675,4.5181,0;-4.9872,7.8983,0;-4.6212,6.5323,0;-3.6212,8.2643,0;-3.2551,6.8983,0;-.4326,1.7546,0;-.4337,3.2591,0;-.2118,6.6425,0;-1.5119,4.3906,0;-1.5142,7.3957,0;-2.8154,5.1419,0;2.1677,1.7546,0;2.8512,3.0741,0;2.3538,3.9416,0;3.0362,3.7566,0;2.3497,-1.9391,0;2.8509,-1.0738,0;3.0329,-1.7571,0;-.4326,-1.2558,0;
Duplicates	DB11452
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11452.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11452.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11452.sdf