CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186707_t0 (2528579)

Formula C₂₁H₁₇F₅N₄O₃S

MW 500.45

InChIKey YCAWGBJWQLXVPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 4.915

PSA 114.34

MR 123.673

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.85386

PM7_Total_Energy_ev -6941.06606

PM7_Electronic_Energy_ev -51669.15671

PM7_Dipole_Debye 7.41257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -2.069

PM7_COSMO_Area_square_ang 444.91

PM7_COSMO_Volue_cubic_ang 515.33

PM7_Electron_Affinity_ev 2.069

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -5.7705

PM7_Electronigativity_ev 5.7705

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 4.497996791841145

OPENEYE_Name 2-[4-(2,2-difluoro-2-phenyl-ethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)C(CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)CC(c1ccccc1)(F)F)C(F)(F)F

InChI 1/C21H17F5N4O3S/c22-20(23,13-4-2-1-3-5-13)12-28-6-8-29(9-7-28)19-27-18(31)15-10-14(21(24,25)26)11-16(30(32)33)17(15)34-19/h1-5,10-11H,6-9,12H2

InChI_3D 1S/C21H18F5N4O3S/c22-20(23,13-4-2-1-3-5-13)12-28-6-8-29(9-7-28)19-27-18(31)15-10-14(21(24,25)26)11-16(30(32)33)17(15)34-19/h1-5,10-11H,6-9,12H2,(H,32,33)

AuxInfo 1/0/N:1,2,3,4,5,17,18,15,16,6,7,19,9,10,8,11,12,13,14,20,21,29,30,31,32,33,22,24,23,25,27,26,28,34/E:(2,3)(4,5)(6,7)(8,9)(22,23)(24,25,26)(32,33)/CRV:30.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6d7;s7;s8d11;s8;;;;s15;s16;;s9s19;s10;s13d14;s14s15s16;s17s18s19;s11;s25;d13;d25;s20;s20;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:10.4183,5.0204,0;10.4215,4.0203,0;9.5535,5.5226,0;9.5511,3.5175,0;8.6832,5.0198,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;8.6775,4.0146,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9458,3.0141,0;7.8117,3.5144,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;8.3119,2.6485,0;7.3114,4.3802,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;10.8512,5.2705,0;10.855,3.7711,0;9.5541,6.0226,0;9.5528,3.0175,0;8.2508,5.2709,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;7.1959,2.5811,0;6.6957,3.447,0;

Duplicates CHEMBL5186707_t0;CHEMBL5186707_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186707_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186707_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186707_t0.sdf

Formula	C₂₁H₁₇F₅N₄O₃S
MW	500.45
InChIKey	YCAWGBJWQLXVPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	4.915
PSA	114.34
MR	123.673
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.85386
PM7_Total_Energy_ev	-6941.06606
PM7_Electronic_Energy_ev	-51669.15671
PM7_Dipole_Debye	7.41257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-2.069
PM7_COSMO_Area_square_ang	444.91
PM7_COSMO_Volue_cubic_ang	515.33
PM7_Electron_Affinity_ev	2.069
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-5.7705
PM7_Electronigativity_ev	5.7705
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	4.497996791841145
OPENEYE_Name	2-[4-(2,2-difluoro-2-phenyl-ethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)C(CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)CC(c1ccccc1)(F)F)C(F)(F)F
InChI	1/C21H17F5N4O3S/c22-20(23,13-4-2-1-3-5-13)12-28-6-8-29(9-7-28)19-27-18(31)15-10-14(21(24,25)26)11-16(30(32)33)17(15)34-19/h1-5,10-11H,6-9,12H2
InChI_3D	1S/C21H18F5N4O3S/c22-20(23,13-4-2-1-3-5-13)12-28-6-8-29(9-7-28)19-27-18(31)15-10-14(21(24,25)26)11-16(30(32)33)17(15)34-19/h1-5,10-11H,6-9,12H2,(H,32,33)
AuxInfo	1/0/N:1,2,3,4,5,17,18,15,16,6,7,19,9,10,8,11,12,13,14,20,21,29,30,31,32,33,22,24,23,25,27,26,28,34/E:(2,3)(4,5)(6,7)(8,9)(22,23)(24,25,26)(32,33)/CRV:30.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6d7;s7;s8d11;s8;;;;s15;s16;;s9s19;s10;s13d14;s14s15s16;s17s18s19;s11;s25;d13;d25;s20;s20;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:10.4183,5.0204,0;10.4215,4.0203,0;9.5535,5.5226,0;9.5511,3.5175,0;8.6832,5.0198,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;8.6775,4.0146,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9458,3.0141,0;7.8117,3.5144,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;8.3119,2.6485,0;7.3114,4.3802,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;10.8512,5.2705,0;10.855,3.7711,0;9.5541,6.0226,0;9.5528,3.0175,0;8.2508,5.2709,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;7.1959,2.5811,0;6.6957,3.447,0;
Duplicates	CHEMBL5186707_t0;CHEMBL5186707_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186707_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186707_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186707_t0.sdf