CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195553_s0_p7 (2538284)

Formula C₂₀H₂₀F₃N₆O₃S

MW 481.48

InChIKey IWBMTMOXRFICLO-DTRCHVRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 33

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 0.9

logP 4.07888

PSA 159.24

MR 117.836

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.85395

PM7_Total_Energy_ev -6295.2438

PM7_Electronic_Energy_ev -52449.88304

PM7_Dipole_Debye 11.82031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.208

PM7_LUMO_Energy_ev -4.71

PM7_COSMO_Area_square_ang 424.54

PM7_COSMO_Volue_cubic_ang 509.38

PM7_Electron_Affinity_ev 4.71

PM7_Ionization_Energy_ev 12.208

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -8.459

PM7_Electronigativity_ev 8.459

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 9.543168978394238

OPENEYE_Name [(2~{S},5~{R})-5-[6-[(5-cyano-3-methyl-pyridine-2-carbonyl)amino]-3-fluoro-2-pyridyl]-2-(difluoromethyl)-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)C(F)F)C)F)C

Canonical_SMILES N#Cc1cnc(c(c1)C)C(=O)Nc1ccc(c(n1)[C@@]1(C)NC(=[NH2])[C@@](S(=O)(=O)C1)(C)C(F)F)F

InChI 1/C20H19F3N6O3S/c1-10-6-11(7-24)8-26-14(10)16(30)28-13-5-4-12(21)15(27-13)19(2)9-33(31,32)20(3,17(22)23)18(25)29-19/h4-6,8,17H,9H2,1-3H3,(H2,25,29)(H,27,28,30)/p+1/fC20H20F3N6O3S/h28-29H,25H2/q+1

InChI_3D 1S/C20H20F3N6O3S/c1-10-6-11(7-24)8-26-14(10)16(30)28-13-5-4-12(21)15(27-13)19(2)9-33(31,32)20(3,17(22)23)18(25)29-19/h4-6,8,17,29H,9,25H2,1-3H3,(H,27,28,30)/t19-,20+/m0/s1

AuxInfo 1/1/N:17,18,19,2,3,4,1,5,14,7,6,8,11,9,10,13,20,12,15,16,30,31,32,21,24,22,23,26,25,27,28,29,33/E:(22,23)(31,32)/F:m/E:m/CRV:33.6/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4s5;s4;s2;d7;d8;s3;;s9;;s10s14;s12;s7;s15;s16;s16;t1;d5s9;s10d11;d12;s12s15;s11s13;d13;;;s8;s20;s20;s14s16d28d29;s2;s3;s4;s5;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;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;1.548,5.5703,0;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;2.9615,6.0722,0;5.7634,3.3931,0;3.6905,2.1616,0;-1.7365,2.5001,0;5.6176,4.2468,0;

Duplicates CHEMBL5195553_s0_p7;CHEMBL5198665_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195553_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195553_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195553_s0_p7.sdf

Formula	C₂₀H₂₀F₃N₆O₃S
MW	481.48
InChIKey	IWBMTMOXRFICLO-DTRCHVRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	33
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	0.9
logP	4.07888
PSA	159.24
MR	117.836
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.85395
PM7_Total_Energy_ev	-6295.2438
PM7_Electronic_Energy_ev	-52449.88304
PM7_Dipole_Debye	11.82031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.208
PM7_LUMO_Energy_ev	-4.71
PM7_COSMO_Area_square_ang	424.54
PM7_COSMO_Volue_cubic_ang	509.38
PM7_Electron_Affinity_ev	4.71
PM7_Ionization_Energy_ev	12.208
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-8.459
PM7_Electronigativity_ev	8.459
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	9.543168978394238
OPENEYE_Name	[(2~{S},5~{R})-5-[6-[(5-cyano-3-methyl-pyridine-2-carbonyl)amino]-3-fluoro-2-pyridyl]-2-(difluoromethyl)-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)C(F)F)C)F)C
Canonical_SMILES	N#Cc1cnc(c(c1)C)C(=O)Nc1ccc(c(n1)[C@@]1(C)NC(=[NH2])[C@@](S(=O)(=O)C1)(C)C(F)F)F
InChI	1/C20H19F3N6O3S/c1-10-6-11(7-24)8-26-14(10)16(30)28-13-5-4-12(21)15(27-13)19(2)9-33(31,32)20(3,17(22)23)18(25)29-19/h4-6,8,17H,9H2,1-3H3,(H2,25,29)(H,27,28,30)/p+1/fC20H20F3N6O3S/h28-29H,25H2/q+1
InChI_3D	1S/C20H20F3N6O3S/c1-10-6-11(7-24)8-26-14(10)16(30)28-13-5-4-12(21)15(27-13)19(2)9-33(31,32)20(3,17(22)23)18(25)29-19/h4-6,8,17,29H,9,25H2,1-3H3,(H,27,28,30)/t19-,20+/m0/s1
AuxInfo	1/1/N:17,18,19,2,3,4,1,5,14,7,6,8,11,9,10,13,20,12,15,16,30,31,32,21,24,22,23,26,25,27,28,29,33/E:(22,23)(31,32)/F:m/E:m/CRV:33.6/rA:53cCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1d4s5;s4;s2;d7;d8;s3;;s9;;s10s14;s12;s7;s15;s16;s16;t1;d5s9;s10d11;d12;s12s15;s11s13;d13;;;s8;s20;s20;s14s16d28d29;s2;s3;s4;s5;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;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;1.548,5.5703,0;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;2.9615,6.0722,0;5.7634,3.3931,0;3.6905,2.1616,0;-1.7365,2.5001,0;5.6176,4.2468,0;
Duplicates	CHEMBL5195553_s0_p7;CHEMBL5198665_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195553_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195553_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195553_s0_p7.sdf