CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197842_s0_p7 (2540741)

Formula C₁₉H₁₈F₃N₆O₃S

MW 467.45

InChIKey UTJCZTUJQZPFNJ-JNGGHIOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.77048

PSA 159.24

MR 112.87

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.32008

PM7_Total_Energy_ev -6145.11872

PM7_Electronic_Energy_ev -49828.01878

PM7_Dipole_Debye 12.29001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.304

PM7_LUMO_Energy_ev -4.748

PM7_COSMO_Area_square_ang 409.18

PM7_COSMO_Volue_cubic_ang 490.69

PM7_Electron_Affinity_ev 4.748

PM7_Ionization_Energy_ev 12.304

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -8.526

PM7_Electronigativity_ev 8.526

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 9.620523557437798

OPENEYE_Name [(2~{S},5~{R})-5-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridyl]-2-(difluoromethyl)-2,5-dimethyl-1,1-dioxo-1,4-thiazinan-3-ylidene]ammonium

SMILES C(#N)c1ccc(nc1)C(=O)Nc2ccc(c(n2)C3(CS(=O)(=O)C(C(=[NH2+])N3)(C)C(F)F)C)F

Canonical_SMILES N#Cc1ccc(nc1)C(=O)Nc1ccc(c(n1)[C@@]1(C)NC(=[NH2])[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)/p+1/fC19H18F3N6O3S/h27-28H,24H2/q+1

InChI_3D 1S/C19H18F3N6O3S/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/h3-6,8,16,28H,9,24H2,1-2H3,(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:50cCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1s2d6;s3;s4;d8;s5;;s9;;s10s14;s12;s15;s16;s16;t1;s6d9;s10d11;d12;s12s15;s11s13;d13;;;s8;s19;s19;s14s16d27d28;s2;s3;s4;s5;s6;s14;s14;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;s23;/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;-2.233,9.2915,0;-.5021,8.6192,0;2.5981,-.505,0;0,2.0104,0;-2.6054,4.5027,0;-3.8298,10.0941,0;-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;-2.733,9.2857,0;-1.733,9.2974,0;-2.2389,9.7915,0;-.5957,9.1103,0;-4.3232,10.1753,0;-4.339,7.7642,0;-1.3057,3.2514,0;-3.5128,10.4807,0;

Duplicates CHEMBL5197842_s0_p7;CHEMBL5204704_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p7.sdf

Formula	C₁₉H₁₈F₃N₆O₃S
MW	467.45
InChIKey	UTJCZTUJQZPFNJ-JNGGHIOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.77048
PSA	159.24
MR	112.87
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.32008
PM7_Total_Energy_ev	-6145.11872
PM7_Electronic_Energy_ev	-49828.01878
PM7_Dipole_Debye	12.29001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.304
PM7_LUMO_Energy_ev	-4.748
PM7_COSMO_Area_square_ang	409.18
PM7_COSMO_Volue_cubic_ang	490.69
PM7_Electron_Affinity_ev	4.748
PM7_Ionization_Energy_ev	12.304
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-8.526
PM7_Electronigativity_ev	8.526
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	9.620523557437798
OPENEYE_Name	[(2~{S},5~{R})-5-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridyl]-2-(difluoromethyl)-2,5-dimethyl-1,1-dioxo-1,4-thiazinan-3-ylidene]ammonium
SMILES	C(#N)c1ccc(nc1)C(=O)Nc2ccc(c(n2)C3(CS(=O)(=O)C(C(=[NH2+])N3)(C)C(F)F)C)F
Canonical_SMILES	N#Cc1ccc(nc1)C(=O)Nc1ccc(c(n1)[C@@]1(C)NC(=[NH2])[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)/p+1/fC19H18F3N6O3S/h27-28H,24H2/q+1
InChI_3D	1S/C19H18F3N6O3S/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/h3-6,8,16,28H,9,24H2,1-2H3,(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:50cCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1s2d6;s3;s4;d8;s5;;s9;;s10s14;s12;s15;s16;s16;t1;s6d9;s10d11;d12;s12s15;s11s13;d13;;;s8;s19;s19;s14s16d27d28;s2;s3;s4;s5;s6;s14;s14;s17;s17;s17;s18;s18;s18;s19;s23;s24;s25;s23;/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;-2.233,9.2915,0;-.5021,8.6192,0;2.5981,-.505,0;0,2.0104,0;-2.6054,4.5027,0;-3.8298,10.0941,0;-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;-2.733,9.2857,0;-1.733,9.2974,0;-2.2389,9.7915,0;-.5957,9.1103,0;-4.3232,10.1753,0;-4.339,7.7642,0;-1.3057,3.2514,0;-3.5128,10.4807,0;
Duplicates	CHEMBL5197842_s0_p7;CHEMBL5204704_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197842_s0_p7.sdf