CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191266_t0 (2533558)

Formula C₁₆H₈F₃N₅O₃S

MW 407.33

InChIKey PLZIAIVESAWACZ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 4.691

PSA 148.57

MR 97.3289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.59443

PM7_Total_Energy_ev -5459.28311

PM7_Electronic_Energy_ev -36428.35795

PM7_Dipole_Debye 5.29036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -2.272

PM7_COSMO_Area_square_ang 360.17

PM7_COSMO_Volue_cubic_ang 399.19

PM7_Electron_Affinity_ev 2.272

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 4.723145802432513

OPENEYE_Name 2-(1~{H}-indazol-5-ylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(cc2c1[nH]nc2)Nc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(Nc1ccc3c(c1)cn[nH]3)nc2=O)C(F)(F)F

InChI 1/C16H8F3N5O3S/c17-16(18,19)8-4-10-13(12(5-8)24(26)27)28-15(22-14(10)25)21-9-1-2-11-7(3-9)6-20-23-11/h1-6H,(H,20,23)(H,21,22,25)/f/h21,23H

InChI_3D 1S/C16H9F3N5O3S/c17-16(18,19)8-4-10-13(12(5-8)24(26)27)28-15(22-14(10)25)21-9-1-2-11-7(3-9)6-20-23-11/h1-6H,(H,20,23)(H,26,27)(H,21,22,25)

AuxInfo 1/1/N:2,1,3,4,5,6,7,9,11,8,10,12,13,14,15,16,25,26,27,17,20,18,19,21,23,22,24,28/E:(17,18,19)(26,27)/F:m/E:m/CRV:24.5/rA:36nCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHH/rB:d1;;;;;s3s6;d4;s4d5;s1d7;s2d3;s5;s8d12;s8;;s9;d6;s14d15;s10s17;s11s15;s12;s21;d14;d21;s16;s16;s16;s13s15;s1;s2;s3;s4;s5;s6;s19;s20;/rC:6.9505,1.0117,0;6.0771,1.5104,0;5.2073,.0078,0;.8679,-.4977,0;0,1.0056,0;6.279,-1.4819,0;6.0708,-.4966,0;1.7371,0,0;;6.9435,.006,0;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;7.2805,-1.5883,0;3.4748,.0023,0;7.691,-.6688,0;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;7.3837,1.2612,0;6.0762,2.0104,0;4.7738,-.2415,0;.8677,-.9977,0;-.4337,1.2543,0;5.944,-1.8531,0;8.1802,-.5654,0;4.3392,2.0082,0;

Duplicates CHEMBL5191266_t0;CHEMBL5191266_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191266_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191266_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191266_t0.sdf

Formula	C₁₆H₈F₃N₅O₃S
MW	407.33
InChIKey	PLZIAIVESAWACZ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	4.691
PSA	148.57
MR	97.3289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.59443
PM7_Total_Energy_ev	-5459.28311
PM7_Electronic_Energy_ev	-36428.35795
PM7_Dipole_Debye	5.29036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-2.272
PM7_COSMO_Area_square_ang	360.17
PM7_COSMO_Volue_cubic_ang	399.19
PM7_Electron_Affinity_ev	2.272
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	4.723145802432513
OPENEYE_Name	2-(1~{H}-indazol-5-ylamino)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(cc2c1[nH]nc2)Nc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(Nc1ccc3c(c1)cn[nH]3)nc2=O)C(F)(F)F
InChI	1/C16H8F3N5O3S/c17-16(18,19)8-4-10-13(12(5-8)24(26)27)28-15(22-14(10)25)21-9-1-2-11-7(3-9)6-20-23-11/h1-6H,(H,20,23)(H,21,22,25)/f/h21,23H
InChI_3D	1S/C16H9F3N5O3S/c17-16(18,19)8-4-10-13(12(5-8)24(26)27)28-15(22-14(10)25)21-9-1-2-11-7(3-9)6-20-23-11/h1-6H,(H,20,23)(H,26,27)(H,21,22,25)
AuxInfo	1/1/N:2,1,3,4,5,6,7,9,11,8,10,12,13,14,15,16,25,26,27,17,20,18,19,21,23,22,24,28/E:(17,18,19)(26,27)/F:m/E:m/CRV:24.5/rA:36nCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHH/rB:d1;;;;;s3s6;d4;s4d5;s1d7;s2d3;s5;s8d12;s8;;s9;d6;s14d15;s10s17;s11s15;s12;s21;d14;d21;s16;s16;s16;s13s15;s1;s2;s3;s4;s5;s6;s19;s20;/rC:6.9505,1.0117,0;6.0771,1.5104,0;5.2073,.0078,0;.8679,-.4977,0;0,1.0056,0;6.279,-1.4819,0;6.0708,-.4966,0;1.7371,0,0;;6.9435,.006,0;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;7.2805,-1.5883,0;3.4748,.0023,0;7.691,-.6688,0;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;7.3837,1.2612,0;6.0762,2.0104,0;4.7738,-.2415,0;.8677,-.9977,0;-.4337,1.2543,0;5.944,-1.8531,0;8.1802,-.5654,0;4.3392,2.0082,0;
Duplicates	CHEMBL5191266_t0;CHEMBL5191266_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191266_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191266_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191266_t0.sdf