CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195634_s0_p7 (2538370)

Formula C₁₉H₂₂F₂N₅O₄S

MW 454.47

InChIKey DDJPZDFVKYYYNV-DMZAFIFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.6118

PSA 144.68

MR 114.596

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.74382

PM7_Total_Energy_ev -5843.21679

PM7_Electronic_Energy_ev -48556.5182

PM7_Dipole_Debye 11.00289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.66

PM7_LUMO_Energy_ev -4.488

PM7_COSMO_Area_square_ang 399.72

PM7_COSMO_Volue_cubic_ang 485.81

PM7_Electron_Affinity_ev 4.488

PM7_Ionization_Energy_ev 11.66

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -8.074

PM7_Electronigativity_ev 8.074

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 9.089441717791411

OPENEYE_Name [(2~{S},5~{R})-5-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-2-(fluoromethyl)-2,5-dimethyl-1,1-dioxo-1,4-thiazinan-3-ylidene]ammonium

SMILES c1cc(c(cc1NC(=O)c2cnc(cn2)OC)C3(CS(=O)(=O)C(C(=[NH2+])N3)(C)CF)C)F

Canonical_SMILES FC[C@]1(C)C(=[NH2])N[C@](CS1(=O)=O)(C)c1cc(ccc1F)NC(=O)c1cnc(cn1)OC

InChI 1/C19H21F2N5O4S/c1-18(10-31(28,29)19(2,9-20)17(22)26-18)12-6-11(4-5-13(12)21)25-16(27)14-7-24-15(30-3)8-23-14/h4-8H,9-10H2,1-3H3,(H2,22,26)(H,25,27)/p+1/fC19H22F2N5O4S/h25-26H,22H2/q+1

InChI_3D 1S/C19H22F2N5O4S/c1-18(10-31(28,29)19(2,9-20)17(22)26-18)12-6-11(4-5-13(12)21)25-16(27)14-7-24-15(30-3)8-23-14/h4-8,26H,9-10,22H2,1-3H3,(H,25,27)/t18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,19,13,7,6,8,9,10,12,11,14,15,30,29,22,20,21,24,23,25,26,27,28,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCNNN+NNOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4;s5;;s9;;s6s13;s11;s14;s15;;s15;d5s9;s4d10;d11;s11s14;s7s12;d12;;;s10s18;s8;s19;s13s15d26d27;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s22;/rC:-1.725,-3.0024,0;-2.5948,-3.5062,0;-2.5946,-1.5011,0;0,1.0051,0;1.7348,0,0;-3.4644,-2.0049,0;-1.7293,-2.0024,0;-3.4689,-3.01,0;;1.7348,1.0051,0;-6.307,-.0115,0;-.8653,-.5012,0;-4.332,-.3578,0;-4.9786,-1.1275,0;-5.6604,.7582,0;-5.5813,-2.7704,0;-6.5271,1.257,0;3.4668,1.0001,0;-5.0674,2.4046,0;.8674,-.4976,0;.8674,1.5126,0;-8.0307,.291,0;-5.9628,-.9504,0;-.864,-1.5012,0;-1.732,-.0024,0;-4.671,1.5889,0;-3.6844,.76,0;2.6023,1.5026,0;-4.3343,-3.5112,0;-4.7285,3.3455,0;-4.6696,.5889,0;-1.2913,-3.2512,0;-2.5927,-4.0062,0;-2.5945,-1.0011,0;-.4337,1.2538,0;2.1675,-.2506,0;-3.8978,-.1098,0;-4.0116,-.7417,0;-6.0507,-2.5982,0;-5.1119,-2.9426,0;-5.7535,-3.2398,0;-6.7765,.8236,0;-6.2777,1.6904,0;-6.9605,1.5064,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-4.5969,2.2352,0;-5.5378,2.5741,0;-8.3517,-.0923,0;-6.2844,-1.3332,0;-.4306,-1.7506,0;-8.2021,.7607,0;

Duplicates CHEMBL5195634_s0_p7;CHEMBL5208596_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p7.sdf

Formula	C₁₉H₂₂F₂N₅O₄S
MW	454.47
InChIKey	DDJPZDFVKYYYNV-DMZAFIFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.6118
PSA	144.68
MR	114.596
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.74382
PM7_Total_Energy_ev	-5843.21679
PM7_Electronic_Energy_ev	-48556.5182
PM7_Dipole_Debye	11.00289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.66
PM7_LUMO_Energy_ev	-4.488
PM7_COSMO_Area_square_ang	399.72
PM7_COSMO_Volue_cubic_ang	485.81
PM7_Electron_Affinity_ev	4.488
PM7_Ionization_Energy_ev	11.66
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-8.074
PM7_Electronigativity_ev	8.074
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	9.089441717791411
OPENEYE_Name	[(2~{S},5~{R})-5-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-2-(fluoromethyl)-2,5-dimethyl-1,1-dioxo-1,4-thiazinan-3-ylidene]ammonium
SMILES	c1cc(c(cc1NC(=O)c2cnc(cn2)OC)C3(CS(=O)(=O)C(C(=[NH2+])N3)(C)CF)C)F
Canonical_SMILES	FC[C@]1(C)C(=[NH2])N[C@](CS1(=O)=O)(C)c1cc(ccc1F)NC(=O)c1cnc(cn1)OC
InChI	1/C19H21F2N5O4S/c1-18(10-31(28,29)19(2,9-20)17(22)26-18)12-6-11(4-5-13(12)21)25-16(27)14-7-24-15(30-3)8-23-14/h4-8H,9-10H2,1-3H3,(H2,22,26)(H,25,27)/p+1/fC19H22F2N5O4S/h25-26H,22H2/q+1
InChI_3D	1S/C19H22F2N5O4S/c1-18(10-31(28,29)19(2,9-20)17(22)26-18)12-6-11(4-5-13(12)21)25-16(27)14-7-24-15(30-3)8-23-14/h4-8,26H,9-10,22H2,1-3H3,(H,25,27)/t18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,19,13,7,6,8,9,10,12,11,14,15,30,29,22,20,21,24,23,25,26,27,28,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCNNN+NNOOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4;s5;;s9;;s6s13;s11;s14;s15;;s15;d5s9;s4d10;d11;s11s14;s7s12;d12;;;s10s18;s8;s19;s13s15d26d27;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;s22;/rC:-1.725,-3.0024,0;-2.5948,-3.5062,0;-2.5946,-1.5011,0;0,1.0051,0;1.7348,0,0;-3.4644,-2.0049,0;-1.7293,-2.0024,0;-3.4689,-3.01,0;;1.7348,1.0051,0;-6.307,-.0115,0;-.8653,-.5012,0;-4.332,-.3578,0;-4.9786,-1.1275,0;-5.6604,.7582,0;-5.5813,-2.7704,0;-6.5271,1.257,0;3.4668,1.0001,0;-5.0674,2.4046,0;.8674,-.4976,0;.8674,1.5126,0;-8.0307,.291,0;-5.9628,-.9504,0;-.864,-1.5012,0;-1.732,-.0024,0;-4.671,1.5889,0;-3.6844,.76,0;2.6023,1.5026,0;-4.3343,-3.5112,0;-4.7285,3.3455,0;-4.6696,.5889,0;-1.2913,-3.2512,0;-2.5927,-4.0062,0;-2.5945,-1.0011,0;-.4337,1.2538,0;2.1675,-.2506,0;-3.8978,-.1098,0;-4.0116,-.7417,0;-6.0507,-2.5982,0;-5.1119,-2.9426,0;-5.7535,-3.2398,0;-6.7765,.8236,0;-6.2777,1.6904,0;-6.9605,1.5064,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-4.5969,2.2352,0;-5.5378,2.5741,0;-8.3517,-.0923,0;-6.2844,-1.3332,0;-.4306,-1.7506,0;-8.2021,.7607,0;
Duplicates	CHEMBL5195634_s0_p7;CHEMBL5208596_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p7.sdf