CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197458_p0_t0 (2540329)

Formula C₂₀H₁₇F₃N₆O₄S

MW 494.45

InChIKey IINZIFAPOJWHLL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.2297

PSA 156.33

MR 126.022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.6427

PM7_Total_Energy_ev -6554.51683

PM7_Electronic_Energy_ev -50036.184

PM7_Dipole_Debye 4.80901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -2.133

PM7_COSMO_Area_square_ang 448.95

PM7_COSMO_Volue_cubic_ang 513.91

PM7_Electron_Affinity_ev 2.133

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.872

PM7_Electronigativity_ev 5.872

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 4.610909868948917

OPENEYE_Name 2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]-~{N}-(2-pyridyl)acetamide

SMILES c1ccnc(c1)NC(=O)CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O=C(Nc1ccccn1)CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C20H17F3N6O4S/c21-20(22,23)12-9-13-17(14(10-12)29(32)33)34-19(26-18(13)31)28-7-5-27(6-8-28)11-16(30)25-15-3-1-2-4-24-15/h1-4,9-10H,5-8,11H2,(H,24,25,30)/f/h25H

InChI_3D 1S/C20H18F3N6O4S/c21-20(22,23)12-9-13-17(14(10-12)29(32)33)34-19(26-18(13)31)28-7-5-27(6-8-28)11-16(30)25-15-3-1-2-4-24-15/h1-4,9-10H,5-8,11H2,(H,32,33)(H,24,25,30)

AuxInfo 1/1/N:1,2,3,6,17,18,15,16,4,5,19,8,7,9,11,14,10,12,13,20,31,32,33,21,25,22,24,23,26,29,28,27,30,34/E:(5,6)(7,8)(21,22,23)(32,33)/F:m/E:m/CRV:29.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s4d5;s5;s7d9;d3;s7;;;;;s15;s16;s14;s8;d6s11;s12d13;s13s15s16;s17s18s19;s11s14;s9;s26;d12;d14;d26;s20;s20;s20;s10s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s25;/rC:9.5398,6.5201,0;10.4089,6.0255,0;8.674,6.0198,0;.8679,-.4977,0;0,1.0056,0;10.4122,5.0203,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;8.6772,5.0146,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;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;-.8653,-.5013,0;9.5464,4.5098,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;7.8114,4.5144,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.5382,7.0201,0;10.8408,6.2775,0;8.2405,6.269,0;.8677,-.9977,0;-.4337,1.2543,0;10.8468,4.773,0;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;7.3783,4.7642,0;

Duplicates CHEMBL5197458_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t0.sdf

Formula	C₂₀H₁₇F₃N₆O₄S
MW	494.45
InChIKey	IINZIFAPOJWHLL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.2297
PSA	156.33
MR	126.022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.6427
PM7_Total_Energy_ev	-6554.51683
PM7_Electronic_Energy_ev	-50036.184
PM7_Dipole_Debye	4.80901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-2.133
PM7_COSMO_Area_square_ang	448.95
PM7_COSMO_Volue_cubic_ang	513.91
PM7_Electron_Affinity_ev	2.133
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.872
PM7_Electronigativity_ev	5.872
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	4.610909868948917
OPENEYE_Name	2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]-~{N}-(2-pyridyl)acetamide
SMILES	c1ccnc(c1)NC(=O)CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O=C(Nc1ccccn1)CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C20H17F3N6O4S/c21-20(22,23)12-9-13-17(14(10-12)29(32)33)34-19(26-18(13)31)28-7-5-27(6-8-28)11-16(30)25-15-3-1-2-4-24-15/h1-4,9-10H,5-8,11H2,(H,24,25,30)/f/h25H
InChI_3D	1S/C20H18F3N6O4S/c21-20(22,23)12-9-13-17(14(10-12)29(32)33)34-19(26-18(13)31)28-7-5-27(6-8-28)11-16(30)25-15-3-1-2-4-24-15/h1-4,9-10H,5-8,11H2,(H,32,33)(H,24,25,30)
AuxInfo	1/1/N:1,2,3,6,17,18,15,16,4,5,19,8,7,9,11,14,10,12,13,20,31,32,33,21,25,22,24,23,26,29,28,27,30,34/E:(5,6)(7,8)(21,22,23)(32,33)/F:m/E:m/CRV:29.5/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s4d5;s5;s7d9;d3;s7;;;;;s15;s16;s14;s8;d6s11;s12d13;s13s15s16;s17s18s19;s11s14;s9;s26;d12;d14;d26;s20;s20;s20;s10s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s25;/rC:9.5398,6.5201,0;10.4089,6.0255,0;8.674,6.0198,0;.8679,-.4977,0;0,1.0056,0;10.4122,5.0203,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;8.6772,5.0146,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;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;-.8653,-.5013,0;9.5464,4.5098,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;7.8114,4.5144,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.5382,7.0201,0;10.8408,6.2775,0;8.2405,6.269,0;.8677,-.9977,0;-.4337,1.2543,0;10.8468,4.773,0;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;7.3783,4.7642,0;
Duplicates	CHEMBL5197458_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t0.sdf