CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197458_p0_t1 (2540330)

Formula C₂₀H₁₈F₃N₆O₄S

MW 495.46

InChIKey IINZIFAPOJWHLL-ATVUCSQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.5525

PSA 153.69

MR 128.565

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.08656

PM7_Total_Energy_ev -6561.41303

PM7_Electronic_Energy_ev -50432.96761

PM7_Dipole_Debye 19.02352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.428

PM7_LUMO_Energy_ev -4.464

PM7_COSMO_Area_square_ang 451.38

PM7_COSMO_Volue_cubic_ang 517.38

PM7_Electron_Affinity_ev 4.464

PM7_Ionization_Energy_ev 12.428

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -8.446

PM7_Electronigativity_ev 8.446

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 8.957171772978402

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

SMILES c1ccnc(c1)NC(=O)C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F

Canonical_SMILES O=C(Nc1ccccn1)C[NH+]1CCN(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)/p+1/fC20H18F3N6O4S/h25,27H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,6,17,18,15,16,4,5,19,8,7,9,11,14,10,12,13,20,31,32,33,21,24,22,26,23,25,28,27,29,30,34/E:(5,6)(7,8)(21,22,23)(32,33)/F:m/E:m/CRV:29.5/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s4d5;s5;s7d9;d3;s7;;;;;s15;s16;s14;s8;d6s11;s12d13;s13s15s16;s11s14;s9;s17s18s19;d12;d14;d25;d25;s20;s20;s20;s10s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s26;/rC:6.3999,8.5123,0;7.3833,8.6939,0;6.06,7.5718,0;.8679,-.4977,0;0,1.0056,0;8.0334,7.9272,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;6.7101,6.8051,0;2.6038,-.4989,0;3.4735,1.0079,0;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.6748,4.1596,0;-.8653,-.5013,0;7.7001,6.979,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;6.0765,8.8936,0;7.5512,9.1649,0;5.5679,7.4831,0;.8677,-.9977,0;-.4337,1.2543,0;8.5251,8.0181,0;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;7.145,3.9897,0;6.2046,4.3296,0;5.878,5.7767,0;6.5722,2.4262,0;

Duplicates CHEMBL5197458_p0_t1;CHEMBL5197458_p7_t0;CHEMBL5197458_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t1.sdf

Formula	C₂₀H₁₈F₃N₆O₄S
MW	495.46
InChIKey	IINZIFAPOJWHLL-ATVUCSQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.5525
PSA	153.69
MR	128.565
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.08656
PM7_Total_Energy_ev	-6561.41303
PM7_Electronic_Energy_ev	-50432.96761
PM7_Dipole_Debye	19.02352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.428
PM7_LUMO_Energy_ev	-4.464
PM7_COSMO_Area_square_ang	451.38
PM7_COSMO_Volue_cubic_ang	517.38
PM7_Electron_Affinity_ev	4.464
PM7_Ionization_Energy_ev	12.428
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-8.446
PM7_Electronigativity_ev	8.446
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	8.957171772978402
OPENEYE_Name	2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-ium-1-yl]-~{N}-(2-pyridyl)acetamide
SMILES	c1ccnc(c1)NC(=O)C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccccn1)C[NH+]1CCN(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)/p+1/fC20H18F3N6O4S/h25,27H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,6,17,18,15,16,4,5,19,8,7,9,11,14,10,12,13,20,31,32,33,21,24,22,26,23,25,28,27,29,30,34/E:(5,6)(7,8)(21,22,23)(32,33)/F:m/E:m/CRV:29.5/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s4d5;s5;s7d9;d3;s7;;;;;s15;s16;s14;s8;d6s11;s12d13;s13s15s16;s11s14;s9;s17s18s19;d12;d14;d25;d25;s20;s20;s20;s10s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s26;/rC:6.3999,8.5123,0;7.3833,8.6939,0;6.06,7.5718,0;.8679,-.4977,0;0,1.0056,0;8.0334,7.9272,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;6.7101,6.8051,0;2.6038,-.4989,0;3.4735,1.0079,0;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.6748,4.1596,0;-.8653,-.5013,0;7.7001,6.979,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;6.0765,8.8936,0;7.5512,9.1649,0;5.5679,7.4831,0;.8677,-.9977,0;-.4337,1.2543,0;8.5251,8.0181,0;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;7.145,3.9897,0;6.2046,4.3296,0;5.878,5.7767,0;6.5722,2.4262,0;
Duplicates	CHEMBL5197458_p0_t1;CHEMBL5197458_p7_t0;CHEMBL5197458_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197458_p0_t1.sdf