CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186351_t0 (2528204)

Formula C₂₀H₁₃F₃N₆O₃S

MW 474.42

InChIKey WZBVFBCJOHSMQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 4.3418

PSA 141.81

MR 117.927

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.27604

PM7_Total_Energy_ev -6203.62814

PM7_Electronic_Energy_ev -47327.15281

PM7_Dipole_Debye 1.40728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -2.307

PM7_COSMO_Area_square_ang 421.55

PM7_COSMO_Volue_cubic_ang 482.35

PM7_Electron_Affinity_ev 2.307

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -5.9685

PM7_Electronigativity_ev 5.9685

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 4.864535333879558

OPENEYE_Name 8-nitro-2-(3-phenyl-6,7-dihydro-4~{H}-triazolo[1,5-a]pyrazin-5-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)c2c3n(nn2)CCN(C3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCn2c(C1)c(nn2)c1ccccc1)C(F)(F)F

InChI 1/C20H13F3N6O3S/c21-20(22,23)12-8-13-17(14(9-12)29(31)32)33-19(24-18(13)30)27-6-7-28-15(10-27)16(25-26-28)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2

InChI_3D 1S/C20H14F3N6O3S/c21-20(22,23)12-8-13-17(14(9-12)29(31)32)33-19(24-18(13)30)27-6-7-28-15(10-27)16(25-26-28)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,31,32)

AuxInfo 1/0/N:1,2,3,4,5,19,18,6,7,17,8,10,9,11,14,13,12,15,16,20,30,31,32,23,21,22,25,24,26,28,27,29,33/E:(2,3)(4,5)(21,22,23)(31,32)/CRV:29.5/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOFFFSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6d7;s7;s9d11;s8;d13;s9;;s14;;s18;s10;s13;d21;s15d16;s14s18s22;s16s17s19;s11;s26;d15;d26;s20;s20;s20;s12s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;/rC:7.9598,-1.6715,0;6.9813,-1.4653,0;8.632,-.931,0;6.6718,-.5089,0;8.3224,.0253,0;.8679,-.4977,0;0,1.0056,0;7.3408,.2412,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;7.0328,1.1926,0;6.0754,1.505,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2068,1.0093,0;5.209,3.0209,0;4.3405,2.514,0;-.8653,-.5013,0;7.6257,2.0068,0;7.0346,2.822,0;3.4748,.0023,0;6.0765,2.5121,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.1138,-2.1472,0;6.6468,-1.837,0;9.1208,-1.0362,0;6.1825,-.4059,0;8.6585,.3955,0;.8677,-.9977,0;-.4337,1.2543,0;5.5272,.6254,0;4.8852,.6265,0;4.8873,3.4037,0;5.5316,3.403,0;3.8481,2.4267,0;4.1681,2.9833,0;

Duplicates CHEMBL5186351_t0;CHEMBL5186351_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186351_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186351_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186351_t0.sdf

Formula	C₂₀H₁₃F₃N₆O₃S
MW	474.42
InChIKey	WZBVFBCJOHSMQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	4.3418
PSA	141.81
MR	117.927
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.27604
PM7_Total_Energy_ev	-6203.62814
PM7_Electronic_Energy_ev	-47327.15281
PM7_Dipole_Debye	1.40728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-2.307
PM7_COSMO_Area_square_ang	421.55
PM7_COSMO_Volue_cubic_ang	482.35
PM7_Electron_Affinity_ev	2.307
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-5.9685
PM7_Electronigativity_ev	5.9685
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	4.864535333879558
OPENEYE_Name	8-nitro-2-(3-phenyl-6,7-dihydro-4~{H}-triazolo[1,5-a]pyrazin-5-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)c2c3n(nn2)CCN(C3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCn2c(C1)c(nn2)c1ccccc1)C(F)(F)F
InChI	1/C20H13F3N6O3S/c21-20(22,23)12-8-13-17(14(9-12)29(31)32)33-19(24-18(13)30)27-6-7-28-15(10-27)16(25-26-28)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2
InChI_3D	1S/C20H14F3N6O3S/c21-20(22,23)12-8-13-17(14(9-12)29(31)32)33-19(24-18(13)30)27-6-7-28-15(10-27)16(25-26-28)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,31,32)
AuxInfo	1/0/N:1,2,3,4,5,19,18,6,7,17,8,10,9,11,14,13,12,15,16,20,30,31,32,23,21,22,25,24,26,28,27,29,33/E:(2,3)(4,5)(21,22,23)(31,32)/CRV:29.5/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOFFFSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s6d7;s7;s9d11;s8;d13;s9;;s14;;s18;s10;s13;d21;s15d16;s14s18s22;s16s17s19;s11;s26;d15;d26;s20;s20;s20;s12s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;/rC:7.9598,-1.6715,0;6.9813,-1.4653,0;8.632,-.931,0;6.6718,-.5089,0;8.3224,.0253,0;.8679,-.4977,0;0,1.0056,0;7.3408,.2412,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;7.0328,1.1926,0;6.0754,1.505,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2068,1.0093,0;5.209,3.0209,0;4.3405,2.514,0;-.8653,-.5013,0;7.6257,2.0068,0;7.0346,2.822,0;3.4748,.0023,0;6.0765,2.5121,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.1138,-2.1472,0;6.6468,-1.837,0;9.1208,-1.0362,0;6.1825,-.4059,0;8.6585,.3955,0;.8677,-.9977,0;-.4337,1.2543,0;5.5272,.6254,0;4.8852,.6265,0;4.8873,3.4037,0;5.5316,3.403,0;3.8481,2.4267,0;4.1681,2.9833,0;
Duplicates	CHEMBL5186351_t0;CHEMBL5186351_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186351_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186351_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186351_t0.sdf