CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197842_s0_p0 (2540740)

Formula C₁₉H₁₇F₃N₆O₃S

MW 466.44

InChIKey UTJCZTUJQZPFNJ-RRDFEBQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.55628

PSA 157.07

MR 111.908

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.80054

PM7_Total_Energy_ev -6138.10564

PM7_Electronic_Energy_ev -49777.04368

PM7_Dipole_Debye 6.99948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev -1.963

PM7_COSMO_Area_square_ang 401.99

PM7_COSMO_Volue_cubic_ang 490.89

PM7_Electron_Affinity_ev 1.963

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.7965

PM7_Electronigativity_ev 5.7965

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 4.382341496021912

OPENEYE_Name 5-cyano-~{N}-[6-[(3~{R},6~{S})-6-(difluoromethyl)-5-imino-3,6-dimethyl-1,1-dioxo-1,4-thiazinan-3-yl]-5-fluoro-2-pyridyl]pyridine-2-carboxamide

SMILES C(#N)c1ccc(nc1)C(=O)Nc2ccc(c(n2)C3(CS(=O)(=O)C(C(=N)N3)(C)C(F)F)C)F

Canonical_SMILES N#Cc1ccc(nc1)C(=O)Nc1ccc(c(n1)[C@@]1(C)NC(=N)[C@@](S(=O)(=O)C1)(C)C(F)F)F

InChI 1/C19H17F3N6O3S/c1-18(9-32(30,31)19(2,16(21)22)17(24)28-18)14-11(20)4-6-13(26-14)27-15(29)12-5-3-10(7-23)8-25-12/h3-6,8,16H,9H2,1-2H3,(H2,24,28)(H,26,27,29)/f/h24,27-28H

InChI_3D 1S/C19H17F3N6O3S/c1-18(9-32(30,31)19(2,16(21)22)17(24)28-18)14-11(20)4-6-13(26-14)27-15(29)12-5-3-10(7-23)8-25-12/h3-6,8,16H,9H2,1-2H3,(H2,24,28)(H,26,27,29)/t18-,19+/m0/s1

AuxInfo 1/1/N:17,18,2,3,4,5,1,6,14,7,8,9,11,10,13,19,12,15,16,29,30,31,20,23,21,22,25,24,26,27,28,32/E:(21,22)(30,31)/F:m/E:m/CRV:32.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1s2d6;s3;s4;d8;s5;;s9;;s10s14;s12;s15;s16;s16;t1;s6d9;s10d11;w12;s12s15;s11s13;d13;;;s8;s19;s19;s14s16d27d28;s2;s3;s4;s5;s6;s14;s14;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:1.7328,-.0038,0;;-4.3405,3.4873,0;-.8675,.4975,0;-3.473,2.9899,0;.8675,1.5027,0;.8675,.4975,0;-4.3493,4.4873,0;-.8675,1.5027,0;-3.4818,4.995,0;-2.6054,3.4976,0;-3.2128,8.4564,0;-1.735,2.0001,0;-2.5057,6.5801,0;-3.4973,6.7449,0;-2.2212,8.2916,0;-5.2183,6.4275,0;-2.2418,10.0415,0;-.5021,8.6192,0;2.5981,-.505,0;0,2.0104,0;-2.6054,4.5027,0;-3.5654,9.3922,0;-3.8458,7.6823,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.0025,7.8628,0;-1.2138,6.5916,0;-5.219,4.9809,0;-.315,7.6368,0;.4802,8.8063,0;-1.8626,7.3526,0;0,-.5,0;-4.7721,3.2347,0;-1.3001,.2469,0;-3.4708,2.4899,0;1.3012,1.7514,0;-2.0712,6.3327,0;-2.673,6.1089,0;-5.1275,5.9358,0;-5.309,6.9192,0;-5.71,6.3368,0;-2.7418,10.0356,0;-1.7419,10.0474,0;-2.2477,10.5415,0;-.5957,9.1103,0;-4.0587,9.4735,0;-4.339,7.7642,0;-1.3057,3.2514,0;

Duplicates CHEMBL5197842_s0_p0;CHEMBL5204704_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p0.sdf

Formula	C₁₉H₁₇F₃N₆O₃S
MW	466.44
InChIKey	UTJCZTUJQZPFNJ-RRDFEBQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.55628
PSA	157.07
MR	111.908
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.80054
PM7_Total_Energy_ev	-6138.10564
PM7_Electronic_Energy_ev	-49777.04368
PM7_Dipole_Debye	6.99948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	-1.963
PM7_COSMO_Area_square_ang	401.99
PM7_COSMO_Volue_cubic_ang	490.89
PM7_Electron_Affinity_ev	1.963
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.7965
PM7_Electronigativity_ev	5.7965
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	4.382341496021912
OPENEYE_Name	5-cyano-~{N}-[6-[(3~{R},6~{S})-6-(difluoromethyl)-5-imino-3,6-dimethyl-1,1-dioxo-1,4-thiazinan-3-yl]-5-fluoro-2-pyridyl]pyridine-2-carboxamide
SMILES	C(#N)c1ccc(nc1)C(=O)Nc2ccc(c(n2)C3(CS(=O)(=O)C(C(=N)N3)(C)C(F)F)C)F
Canonical_SMILES	N#Cc1ccc(nc1)C(=O)Nc1ccc(c(n1)[C@@]1(C)NC(=N)[C@@](S(=O)(=O)C1)(C)C(F)F)F
InChI	1/C19H17F3N6O3S/c1-18(9-32(30,31)19(2,16(21)22)17(24)28-18)14-11(20)4-6-13(26-14)27-15(29)12-5-3-10(7-23)8-25-12/h3-6,8,16H,9H2,1-2H3,(H2,24,28)(H,26,27,29)/f/h24,27-28H
InChI_3D	1S/C19H17F3N6O3S/c1-18(9-32(30,31)19(2,16(21)22)17(24)28-18)14-11(20)4-6-13(26-14)27-15(29)12-5-3-10(7-23)8-25-12/h3-6,8,16H,9H2,1-2H3,(H2,24,28)(H,26,27,29)/t18-,19+/m0/s1
AuxInfo	1/1/N:17,18,2,3,4,5,1,6,14,7,8,9,11,10,13,19,12,15,16,29,30,31,20,23,21,22,25,24,26,27,28,32/E:(21,22)(30,31)/F:m/E:m/CRV:32.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1s2d6;s3;s4;d8;s5;;s9;;s10s14;s12;s15;s16;s16;t1;s6d9;s10d11;w12;s12s15;s11s13;d13;;;s8;s19;s19;s14s16d27d28;s2;s3;s4;s5;s6;s14;s14;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;/rC:1.7328,-.0038,0;;-4.3405,3.4873,0;-.8675,.4975,0;-3.473,2.9899,0;.8675,1.5027,0;.8675,.4975,0;-4.3493,4.4873,0;-.8675,1.5027,0;-3.4818,4.995,0;-2.6054,3.4976,0;-3.2128,8.4564,0;-1.735,2.0001,0;-2.5057,6.5801,0;-3.4973,6.7449,0;-2.2212,8.2916,0;-5.2183,6.4275,0;-2.2418,10.0415,0;-.5021,8.6192,0;2.5981,-.505,0;0,2.0104,0;-2.6054,4.5027,0;-3.5654,9.3922,0;-3.8458,7.6823,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.0025,7.8628,0;-1.2138,6.5916,0;-5.219,4.9809,0;-.315,7.6368,0;.4802,8.8063,0;-1.8626,7.3526,0;0,-.5,0;-4.7721,3.2347,0;-1.3001,.2469,0;-3.4708,2.4899,0;1.3012,1.7514,0;-2.0712,6.3327,0;-2.673,6.1089,0;-5.1275,5.9358,0;-5.309,6.9192,0;-5.71,6.3368,0;-2.7418,10.0356,0;-1.7419,10.0474,0;-2.2477,10.5415,0;-.5957,9.1103,0;-4.0587,9.4735,0;-4.339,7.7642,0;-1.3057,3.2514,0;
Duplicates	CHEMBL5197842_s0_p0;CHEMBL5204704_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p0.sdf