CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190011_s0_p7 (2532175)

Formula C₂₀H₂₁F₂N₆O₃S

MW 463.48

InChIKey JAVXNEFHLKIHME-HWTCMYNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

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 0.12

logP 3.78328

PSA 159.24

MR 117.785

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.06905

PM7_Total_Energy_ev -5843.24156

PM7_Electronic_Energy_ev -49140.62781

PM7_Dipole_Debye 10.06242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.177

PM7_LUMO_Energy_ev -4.45

PM7_COSMO_Area_square_ang 419.47

PM7_COSMO_Volue_cubic_ang 501.56

PM7_Electron_Affinity_ev 4.45

PM7_Ionization_Energy_ev 12.177

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -8.3135

PM7_Electronigativity_ev 8.3135

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 8.944516921185453

OPENEYE_Name [(2~{R},5~{R})-5-[6-[(5-cyano-3-methyl-pyridine-2-carbonyl)amino]-3-fluoro-2-pyridyl]-2-(fluoromethyl)-2,5-dimethyl-1,1-dioxo-1,4-thiazinan-3-ylidene]ammonium

SMILES C(#N)c1cc(c(nc1)C(=O)Nc2ccc(c(n2)C3(CS(=O)(=O)C(C(=[NH2+])N3)(C)CF)C)F)C

Canonical_SMILES FC[C@@]1(C)C(=[NH2])N[C@](CS1(=O)=O)(C)c1nc(ccc1F)NC(=O)c1ncc(cc1C)C#N

InChI 1/C20H20F2N6O3S/c1-11-6-12(7-23)8-25-15(11)17(29)27-14-5-4-13(22)16(26-14)19(2)10-32(30,31)20(3,9-21)18(24)28-19/h4-6,8H,9-10H2,1-3H3,(H2,24,28)(H,26,27,29)/p+1/fC20H21F2N6O3S/h27-28H,24H2/q+1

InChI_3D 1S/C20H21F2N6O3S/c1-11-6-12(7-23)8-25-15(11)17(29)27-14-5-4-13(22)16(26-14)19(2)10-32(30,31)20(3,9-21)18(24)28-19/h4-6,8,28H,9-10,24H2,1-3H3,(H,26,27,29)/t19-,20-/m0/s1

AuxInfo 1/1/N:17,18,19,2,3,4,1,5,20,14,7,6,8,11,9,10,13,12,15,16,31,30,21,24,22,23,26,25,27,28,29,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4s5;s4;s2;d7;d8;s3;;s9;;s10s14;s12;s7;s15;s16;s16;t1;d5s9;s10d11;d12;s12s15;s11s13;d13;;;s8;s20;s14s16d28d29;s2;s3;s4;s5;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;s24;/rC:-6.0673,3.5015,0;;-.8675,.4975,0;-4.3345,3.4977,0;-5.202,1.995,0;-5.202,3.0002,0;-3.467,3.0002,0;.8675,.4975,0;-3.467,1.995,0;.8675,1.5027,0;-.8675,1.5027,0;3.7191,3.4832,0;-2.5995,1.4976,0;1.7425,3.1458,0;2.3856,2.3732,0;3.076,4.2558,0;-2.6017,3.5015,0;2.9809,.7276,0;3.9449,4.7507,0;2.4904,5.9049,0;-6.9326,4.0027,0;-4.3345,1.4873,0;0,2.0104,0;5.4441,3.7779,0;3.3706,2.5459,0;-1.735,2.0001,0;-2.5966,.4976,0;2.0903,5.091,0;1.0999,4.2666,0;1.7328,-.0038,0;2.1557,6.8473,0;2.0844,4.091,0;0,-.5,0;-1.3001,.2469,0;-4.3345,3.9977,0;-5.6358,1.7463,0;1.3095,3.3958,0;1.4204,2.7634,0;-2.3511,3.0688,0;-2.8524,3.9341,0;-2.1691,3.7521,0;2.5107,.5575,0;3.151,.2574,0;3.4511,.8977,0;4.1924,4.3162,0;3.6975,5.1852,0;4.3794,4.9981,0;2.0192,5.7376,0;2.9615,6.0722,0;5.7634,3.3931,0;3.6905,2.1616,0;-1.7365,2.5001,0;5.6176,4.2468,0;

Duplicates CHEMBL5190011_s0_p7;CHEMBL5203401_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190011_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190011_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190011_s0_p7.sdf

Formula	C₂₀H₂₁F₂N₆O₃S
MW	463.48
InChIKey	JAVXNEFHLKIHME-HWTCMYNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
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	0.12
logP	3.78328
PSA	159.24
MR	117.785
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.06905
PM7_Total_Energy_ev	-5843.24156
PM7_Electronic_Energy_ev	-49140.62781
PM7_Dipole_Debye	10.06242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.177
PM7_LUMO_Energy_ev	-4.45
PM7_COSMO_Area_square_ang	419.47
PM7_COSMO_Volue_cubic_ang	501.56
PM7_Electron_Affinity_ev	4.45
PM7_Ionization_Energy_ev	12.177
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-8.3135
PM7_Electronigativity_ev	8.3135
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	8.944516921185453
OPENEYE_Name	[(2~{R},5~{R})-5-[6-[(5-cyano-3-methyl-pyridine-2-carbonyl)amino]-3-fluoro-2-pyridyl]-2-(fluoromethyl)-2,5-dimethyl-1,1-dioxo-1,4-thiazinan-3-ylidene]ammonium
SMILES	C(#N)c1cc(c(nc1)C(=O)Nc2ccc(c(n2)C3(CS(=O)(=O)C(C(=[NH2+])N3)(C)CF)C)F)C
Canonical_SMILES	FC[C@@]1(C)C(=[NH2])N[C@](CS1(=O)=O)(C)c1nc(ccc1F)NC(=O)c1ncc(cc1C)C#N
InChI	1/C20H20F2N6O3S/c1-11-6-12(7-23)8-25-15(11)17(29)27-14-5-4-13(22)16(26-14)19(2)10-32(30,31)20(3,9-21)18(24)28-19/h4-6,8H,9-10H2,1-3H3,(H2,24,28)(H,26,27,29)/p+1/fC20H21F2N6O3S/h27-28H,24H2/q+1
InChI_3D	1S/C20H21F2N6O3S/c1-11-6-12(7-23)8-25-15(11)17(29)27-14-5-4-13(22)16(26-14)19(2)10-32(30,31)20(3,9-21)18(24)28-19/h4-6,8,28H,9-10,24H2,1-3H3,(H,26,27,29)/t19-,20-/m0/s1
AuxInfo	1/1/N:17,18,19,2,3,4,1,5,20,14,7,6,8,11,9,10,13,12,15,16,31,30,21,24,22,23,26,25,27,28,29,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4s5;s4;s2;d7;d8;s3;;s9;;s10s14;s12;s7;s15;s16;s16;t1;d5s9;s10d11;d12;s12s15;s11s13;d13;;;s8;s20;s14s16d28d29;s2;s3;s4;s5;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;s24;/rC:-6.0673,3.5015,0;;-.8675,.4975,0;-4.3345,3.4977,0;-5.202,1.995,0;-5.202,3.0002,0;-3.467,3.0002,0;.8675,.4975,0;-3.467,1.995,0;.8675,1.5027,0;-.8675,1.5027,0;3.7191,3.4832,0;-2.5995,1.4976,0;1.7425,3.1458,0;2.3856,2.3732,0;3.076,4.2558,0;-2.6017,3.5015,0;2.9809,.7276,0;3.9449,4.7507,0;2.4904,5.9049,0;-6.9326,4.0027,0;-4.3345,1.4873,0;0,2.0104,0;5.4441,3.7779,0;3.3706,2.5459,0;-1.735,2.0001,0;-2.5966,.4976,0;2.0903,5.091,0;1.0999,4.2666,0;1.7328,-.0038,0;2.1557,6.8473,0;2.0844,4.091,0;0,-.5,0;-1.3001,.2469,0;-4.3345,3.9977,0;-5.6358,1.7463,0;1.3095,3.3958,0;1.4204,2.7634,0;-2.3511,3.0688,0;-2.8524,3.9341,0;-2.1691,3.7521,0;2.5107,.5575,0;3.151,.2574,0;3.4511,.8977,0;4.1924,4.3162,0;3.6975,5.1852,0;4.3794,4.9981,0;2.0192,5.7376,0;2.9615,6.0722,0;5.7634,3.3931,0;3.6905,2.1616,0;-1.7365,2.5001,0;5.6176,4.2468,0;
Duplicates	CHEMBL5190011_s0_p7;CHEMBL5203401_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190011_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190011_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190011_s0_p7.sdf