CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185626_t0 (2527426)

Formula C₁₉H₁₇FN₆O₂S

MW 412.44

InChIKey DKCQZXASVNYNLW-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.475

PSA 133.28

MR 107.422

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.8532

PM7_Total_Energy_ev -4911.98623

PM7_Electronic_Energy_ev -38369.18987

PM7_Dipole_Debye 3.15666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 395.48

PM7_COSMO_Volue_cubic_ang 455.46

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 3.110838560885609

OPENEYE_Name 2-(3,7-dimethyl-5-oxo-8~{H}-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)-~{N}-[5-[(2-fluorophenyl)methyl]thiazol-2-yl]acetamide

SMILES c1ccc(c(c1)Cc2cnc(s2)NC(=O)Cc3c([nH]c4nnc(n4c3=O)C)C)F

Canonical_SMILES O=C(Cc1c(C)[nH]c2n(c1=O)c(C)nn2)Nc1ncc(s1)Cc1ccccc1F

InChI 1/C19H17FN6O2S/c1-10-14(17(28)26-11(2)24-25-18(26)22-10)8-16(27)23-19-21-9-13(29-19)7-12-5-3-4-6-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,22,25)(H,21,23,27)/f/h22-23H

InChI_3D 1S/C19H17FN6O2S/c1-10-14(17(28)26-11(2)24-25-18(26)22-10)8-16(27)23-19-21-9-13(29-19)7-12-5-3-4-6-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,22,25)(H,21,23,27)

AuxInfo 1/1/N:17,16,1,2,3,4,18,19,5,13,9,6,8,12,7,15,14,10,11,28,20,24,25,21,22,23,27,26,29/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;;d12;s12;;s9;s13;s6s8;s12s15;s5d11;d9;d10s21;s9s10s14;s10s13;s11s15;d14;d15;s7;s8s11;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;/rC:-6.7892,5.0214,0;-6.2099,5.8365,0;-6.3782,4.1097,0;-5.2094,5.739,0;-5.0545,1.3221,0;-5.3777,4.0122,0;-4.7883,4.8264,0;-4.5558,2.1889,0;2.6938,.311,0;1.736,-1.0071,0;-3.467,.9899,0;;0,-1.0058,0;.868,.5079,0;-1.735,.995,0;3.2346,1.9753,0;-.8653,-1.507,0;-4.9668,3.1006,0;-.8675,.4975,0;-4.3812,.5807,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;-2.5995,.4924,0;.868,1.5079,0;-1.7379,1.995,0;-3.793,4.7294,0;-3.5759,1.9884,0;-7.2868,5.0699,0;-6.4174,6.2915,0;-6.6696,3.7034,0;-4.9198,6.1466,0;-5.5516,1.2684,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-4.5109,3.306,0;-5.4226,2.8951,0;-1.1162,.0637,0;-.6187,.9312,0;.8677,-2.0037,0;-2.5981,-.0076,0;

Duplicates CHEMBL5185626_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185626_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185626_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185626_t0.sdf

Formula	C₁₉H₁₇FN₆O₂S
MW	412.44
InChIKey	DKCQZXASVNYNLW-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.475
PSA	133.28
MR	107.422
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.8532
PM7_Total_Energy_ev	-4911.98623
PM7_Electronic_Energy_ev	-38369.18987
PM7_Dipole_Debye	3.15666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	395.48
PM7_COSMO_Volue_cubic_ang	455.46
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	3.110838560885609
OPENEYE_Name	2-(3,7-dimethyl-5-oxo-8~{H}-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)-~{N}-[5-[(2-fluorophenyl)methyl]thiazol-2-yl]acetamide
SMILES	c1ccc(c(c1)Cc2cnc(s2)NC(=O)Cc3c([nH]c4nnc(n4c3=O)C)C)F
Canonical_SMILES	O=C(Cc1c(C)[nH]c2n(c1=O)c(C)nn2)Nc1ncc(s1)Cc1ccccc1F
InChI	1/C19H17FN6O2S/c1-10-14(17(28)26-11(2)24-25-18(26)22-10)8-16(27)23-19-21-9-13(29-19)7-12-5-3-4-6-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,22,25)(H,21,23,27)/f/h22-23H
InChI_3D	1S/C19H17FN6O2S/c1-10-14(17(28)26-11(2)24-25-18(26)22-10)8-16(27)23-19-21-9-13(29-19)7-12-5-3-4-6-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,22,25)(H,21,23,27)
AuxInfo	1/1/N:17,16,1,2,3,4,18,19,5,13,9,6,8,12,7,15,14,10,11,28,20,24,25,21,22,23,27,26,29/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;;d12;s12;;s9;s13;s6s8;s12s15;s5d11;d9;d10s21;s9s10s14;s10s13;s11s15;d14;d15;s7;s8s11;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;/rC:-6.7892,5.0214,0;-6.2099,5.8365,0;-6.3782,4.1097,0;-5.2094,5.739,0;-5.0545,1.3221,0;-5.3777,4.0122,0;-4.7883,4.8264,0;-4.5558,2.1889,0;2.6938,.311,0;1.736,-1.0071,0;-3.467,.9899,0;;0,-1.0058,0;.868,.5079,0;-1.735,.995,0;3.2346,1.9753,0;-.8653,-1.507,0;-4.9668,3.1006,0;-.8675,.4975,0;-4.3812,.5807,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,0,0;.868,-1.5037,0;-2.5995,.4924,0;.868,1.5079,0;-1.7379,1.995,0;-3.793,4.7294,0;-3.5759,1.9884,0;-7.2868,5.0699,0;-6.4174,6.2915,0;-6.6696,3.7034,0;-4.9198,6.1466,0;-5.5516,1.2684,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-4.5109,3.306,0;-5.4226,2.8951,0;-1.1162,.0637,0;-.6187,.9312,0;.8677,-2.0037,0;-2.5981,-.0076,0;
Duplicates	CHEMBL5185626_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185626_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185626_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185626_t0.sdf