CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195634_s0_p0 (2538369)

Formula C₁₉H₂₁F₂N₅O₄S

MW 453.47

InChIKey DDJPZDFVKYYYNV-TZNLQPBHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.3976

PSA 142.51

MR 113.634

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.6817

PM7_Total_Energy_ev -5835.78784

PM7_Electronic_Energy_ev -48311.52628

PM7_Dipole_Debye 5.67178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 396.67

PM7_COSMO_Volue_cubic_ang 487.56

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.476894585404133

OPENEYE_Name ~{N}-[4-fluoro-3-[(3~{R},6~{S})-6-(fluoromethyl)-5-imino-3,6-dimethyl-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-5-methoxy-pyrazine-2-carboxamide

SMILES c1cc(c(cc1NC(=O)c2cnc(cn2)OC)C3(CS(=O)(=O)C(C(=N)N3)(C)CF)C)F

Canonical_SMILES FC[C@]1(C)C(=N)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)/f/h22,25-26H

InChI_3D 1S/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)/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:52cCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4;s5;;s9;;s6s13;s11;s14;s15;;s15;d5s9;s4d10;w11;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;/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;-7.1771,1.6311,0;3.4668,1.0001,0;-5.0674,2.4046,0;.8674,-.4976,0;.8674,1.5126,0;-7.292,.1614,0;-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;-7.4265,1.1978,0;-6.9277,2.0645,0;-7.6105,1.8805,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-4.5969,2.2352,0;-5.5378,2.5741,0;-7.613,-.2219,0;-6.2844,-1.3332,0;-.4306,-1.7506,0;

Duplicates CHEMBL5195634_s0_p0;CHEMBL5208596_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p0.sdf

Formula	C₁₉H₂₁F₂N₅O₄S
MW	453.47
InChIKey	DDJPZDFVKYYYNV-TZNLQPBHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.3976
PSA	142.51
MR	113.634
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.6817
PM7_Total_Energy_ev	-5835.78784
PM7_Electronic_Energy_ev	-48311.52628
PM7_Dipole_Debye	5.67178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	396.67
PM7_COSMO_Volue_cubic_ang	487.56
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.476894585404133
OPENEYE_Name	~{N}-[4-fluoro-3-[(3~{R},6~{S})-6-(fluoromethyl)-5-imino-3,6-dimethyl-1,1-dioxo-1,4-thiazinan-3-yl]phenyl]-5-methoxy-pyrazine-2-carboxamide
SMILES	c1cc(c(cc1NC(=O)c2cnc(cn2)OC)C3(CS(=O)(=O)C(C(=N)N3)(C)CF)C)F
Canonical_SMILES	FC[C@]1(C)C(=N)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)/f/h22,25-26H
InChI_3D	1S/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)/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:52cCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4;s5;;s9;;s6s13;s11;s14;s15;;s15;d5s9;s4d10;w11;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;/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;-7.1771,1.6311,0;3.4668,1.0001,0;-5.0674,2.4046,0;.8674,-.4976,0;.8674,1.5126,0;-7.292,.1614,0;-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;-7.4265,1.1978,0;-6.9277,2.0645,0;-7.6105,1.8805,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-4.5969,2.2352,0;-5.5378,2.5741,0;-7.613,-.2219,0;-6.2844,-1.3332,0;-.4306,-1.7506,0;
Duplicates	CHEMBL5195634_s0_p0;CHEMBL5208596_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195634_s0_p0.sdf