CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194227_t0 (2536818)

Formula C₂₁H₁₇F₄N₃O₄S

MW 483.44

InChIKey BQMKGJGQGOAEJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.8046

PSA 131.33

MR 117.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.49519

PM7_Total_Energy_ev -6584.93626

PM7_Electronic_Energy_ev -49873.21873

PM7_Dipole_Debye 6.81468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -2.02

PM7_COSMO_Area_square_ang 428.32

PM7_COSMO_Volue_cubic_ang 504.94

PM7_Electron_Affinity_ev 2.02

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -5.862

PM7_Electronigativity_ev 5.862

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 4.472025507548152

OPENEYE_Name 2-[(3~{S},4~{R})-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-piperidyl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(ccc1C2CCN(CC2CO)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)F

Canonical_SMILES OC[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C21H17F4N3O4S/c22-14-3-1-11(2-4-14)15-5-6-27(9-12(15)10-29)20-26-19(30)16-7-13(21(23,24)25)8-17(28(31)32)18(16)33-20/h1-4,7-8,12,15,29H,5-6,9-10H2

InChI_3D 1S/C21H18F4N3O4S/c22-14-3-1-11(2-4-14)15-5-6-27(9-12(15)10-29)20-26-19(30)16-7-13(21(23,24)25)8-17(28(31)32)18(16)33-20/h1-4,7-8,12,15,29H,5-6,9-10H2,(H,31,32)/t12-,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,15,16,5,6,17,20,8,19,9,11,18,7,10,12,13,14,21,29,30,31,32,22,23,24,28,26,25,27,33/E:(1,2)(3,4)(23,24,25)(31,32)/CRV:28.5/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s3d4;s7d10;s7;;;s15;;s8s15;s17s18;s19;s9;s13d14;s14s16s17;s10;s24;d13;d24;s20;s11;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s28;/rC:8.4435,2.981,0;8.1444,1.272,0;9.4337,2.8077,0;9.1346,1.0987,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;7.8039,2.2122,0;;.8679,1.5135,0;9.7842,1.8657,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0833,1.5139,0;5.213,1.011,0;4.345,2.5133,0;6.0801,2.5139,0;5.2154,3.0162,0;4.0914,4.3575,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;3.4491,5.124,0;10.7692,1.6933,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.2712,3.4504,0;7.823,.889,0;9.7534,3.1921,0;9.3048,.6285,0;.8677,-.9977,0;-.4337,1.2543,0;6.5755,1.6018,0;6.2549,1.0443,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;6.2514,2.9836,0;5.5374,3.3987,0;3.7081,4.0363,0;4.4746,4.6786,0;2.9566,5.0374,0;

Duplicates CHEMBL5194227_t0;CHEMBL5194227_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194227_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194227_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194227_t0.sdf

Formula	C₂₁H₁₇F₄N₃O₄S
MW	483.44
InChIKey	BQMKGJGQGOAEJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.8046
PSA	131.33
MR	117.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.49519
PM7_Total_Energy_ev	-6584.93626
PM7_Electronic_Energy_ev	-49873.21873
PM7_Dipole_Debye	6.81468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-2.02
PM7_COSMO_Area_square_ang	428.32
PM7_COSMO_Volue_cubic_ang	504.94
PM7_Electron_Affinity_ev	2.02
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-5.862
PM7_Electronigativity_ev	5.862
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	4.472025507548152
OPENEYE_Name	2-[(3~{S},4~{R})-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-piperidyl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1C2CCN(CC2CO)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)F
Canonical_SMILES	OC[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C21H17F4N3O4S/c22-14-3-1-11(2-4-14)15-5-6-27(9-12(15)10-29)20-26-19(30)16-7-13(21(23,24)25)8-17(28(31)32)18(16)33-20/h1-4,7-8,12,15,29H,5-6,9-10H2
InChI_3D	1S/C21H18F4N3O4S/c22-14-3-1-11(2-4-14)15-5-6-27(9-12(15)10-29)20-26-19(30)16-7-13(21(23,24)25)8-17(28(31)32)18(16)33-20/h1-4,7-8,12,15,29H,5-6,9-10H2,(H,31,32)/t12-,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,15,16,5,6,17,20,8,19,9,11,18,7,10,12,13,14,21,29,30,31,32,22,23,24,28,26,25,27,33/E:(1,2)(3,4)(23,24,25)(31,32)/CRV:28.5/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOFFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s3d4;s7d10;s7;;;s15;;s8s15;s17s18;s19;s9;s13d14;s14s16s17;s10;s24;d13;d24;s20;s11;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s28;/rC:8.4435,2.981,0;8.1444,1.272,0;9.4337,2.8077,0;9.1346,1.0987,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;7.8039,2.2122,0;;.8679,1.5135,0;9.7842,1.8657,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0833,1.5139,0;5.213,1.011,0;4.345,2.5133,0;6.0801,2.5139,0;5.2154,3.0162,0;4.0914,4.3575,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;3.4491,5.124,0;10.7692,1.6933,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.2712,3.4504,0;7.823,.889,0;9.7534,3.1921,0;9.3048,.6285,0;.8677,-.9977,0;-.4337,1.2543,0;6.5755,1.6018,0;6.2549,1.0443,0;5.5352,.6287,0;4.8932,.6266,0;3.8523,2.4283,0;4.1748,2.9834,0;6.2514,2.9836,0;5.5374,3.3987,0;3.7081,4.0363,0;4.4746,4.6786,0;2.9566,5.0374,0;
Duplicates	CHEMBL5194227_t0;CHEMBL5194227_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194227_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194227_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194227_t0.sdf