CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196757_p0 (2539581)

Formula C₂₁H₁₈F₂N₈O₂S

MW 484.49

InChIKey OOTFJNZUPSBENC-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.2029

PSA 154.96

MR 124.779

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.50507

PM7_Total_Energy_ev -6008.25339

PM7_Electronic_Energy_ev -46051.12861

PM7_Dipole_Debye 11.17995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 464.15

PM7_COSMO_Volue_cubic_ang 513.91

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.533817295517853

OPENEYE_Name (2~{S},4~{S})-4-[4-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-~{N}-(3,4-difluorophenyl)pyrrolidine-2-carboxamide

SMILES c1cc(nc2c1nc(s2)NC(=O)C)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(c(c5)F)F

Canonical_SMILES CC(=O)Nc1nc2c(s1)nc(cc2)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)Nc1ccc(c(c1)F)F

InChI 1/C21H18F2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-11-2-3-13(22)14(23)6-11/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/f/h25-26H

InChI_3D 1S/C21H18F2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-11-2-3-13(22)14(23)6-11/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/t12-,17-/m0/s1

AuxInfo 1/1/N:21,2,3,4,1,5,17,18,6,16,8,20,9,10,11,7,19,12,15,13,14,32,33,27,29,28,23,22,24,25,26,31,30,34/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s5d9;s4;d6s11;d7;;;;;;s15s17;s17s18;s16;s7d14;d11s13;s12;d24;s6s20s25;s18s19;s8s15;s14s16;d15;d16;s9;s10;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s27;s28;s29;/rC:.868,-.4978,0;-9.6743,.8796,0;-10.4159,.2087,0;;-8.5065,-.4036,0;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.2016,-.7734,0;-9.2458,-1.0846,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-7.029,.9501,0;4.7857,1.3684,0;-5.1449,1.3238,0;-4.1997,2.6418,0;-5.7365,2.1299,0;-4.1947,1.6403,0;4.2857,2.2344,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;-7.9822,1.2526,0;4.2858,.5024,0;-6.8145,-.0266,0;5.7857,1.3685,0;-10.9431,-1.4444,0;-9.0327,-2.0616,0;2.6938,1.3169,0;.8677,-.9978,0;-9.7809,1.3681,0;-10.892,.3613,0;-.4327,-.2506,0;-8.0297,-.5542,0;-1.882,.6055,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;-6.111,2.4612,0;-4.0876,1.1519,0;3.8527,1.9844,0;4.7187,2.4844,0;4.0357,2.6674,0;-5.3161,3.4197,0;-8.0894,1.741,0;4.5358,.0694,0;

Duplicates CHEMBL5196757_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196757_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196757_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196757_p0.sdf

Formula	C₂₁H₁₈F₂N₈O₂S
MW	484.49
InChIKey	OOTFJNZUPSBENC-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.2029
PSA	154.96
MR	124.779
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.50507
PM7_Total_Energy_ev	-6008.25339
PM7_Electronic_Energy_ev	-46051.12861
PM7_Dipole_Debye	11.17995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	464.15
PM7_COSMO_Volue_cubic_ang	513.91
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.533817295517853
OPENEYE_Name	(2~{S},4~{S})-4-[4-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)triazol-1-yl]-~{N}-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
SMILES	c1cc(nc2c1nc(s2)NC(=O)C)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(c(c5)F)F
Canonical_SMILES	CC(=O)Nc1nc2c(s1)nc(cc2)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)Nc1ccc(c(c1)F)F
InChI	1/C21H18F2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-11-2-3-13(22)14(23)6-11/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/f/h25-26H
InChI_3D	1S/C21H18F2N8O2S/c1-10(32)25-21-28-16-5-4-15(27-20(16)34-21)18-9-31(30-29-18)12-7-17(24-8-12)19(33)26-11-2-3-13(22)14(23)6-11/h2-6,9,12,17,24H,7-8H2,1H3,(H,26,33)(H,25,28,32)/t12-,17-/m0/s1
AuxInfo	1/1/N:21,2,3,4,1,5,17,18,6,16,8,20,9,10,11,7,19,12,15,13,14,32,33,27,29,28,23,22,24,25,26,31,30,34/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s5d9;s4;d6s11;d7;;;;;;s15s17;s17s18;s16;s7d14;d11s13;s12;d24;s6s20s25;s18s19;s8s15;s14s16;d15;d16;s9;s10;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s21;s21;s21;s27;s28;s29;/rC:.868,-.4978,0;-9.6743,.8796,0;-10.4159,.2087,0;;-8.5065,-.4036,0;-1.7803,1.095,0;1.736,-.0012,0;-8.7207,.5785,0;-10.2016,-.7734,0;-9.2458,-1.0846,0;0,1.0058,0;-.8675,1.5032,0;1.736,1.0058,0;3.2858,.5023,0;-7.029,.9501,0;4.7857,1.3684,0;-5.1449,1.3238,0;-4.1997,2.6418,0;-5.7365,2.1299,0;-4.1947,1.6403,0;4.2857,2.2344,0;2.6938,-.3125,0;.868,1.5138,0;-.9764,2.4988,0;-1.9565,2.7052,0;-2.4554,1.8333,0;-5.1573,2.9456,0;-7.9822,1.2526,0;4.2858,.5024,0;-6.8145,-.0266,0;5.7857,1.3685,0;-10.9431,-1.4444,0;-9.0327,-2.0616,0;2.6938,1.3169,0;.8677,-.9978,0;-9.7809,1.3681,0;-10.892,.3613,0;-.4327,-.2506,0;-8.0297,-.5542,0;-1.882,.6055,0;-4.9386,.8683,0;-5.5765,1.0713,0;-4.0989,3.1316,0;-3.7022,2.5924,0;-6.111,2.4612,0;-4.0876,1.1519,0;3.8527,1.9844,0;4.7187,2.4844,0;4.0357,2.6674,0;-5.3161,3.4197,0;-8.0894,1.741,0;4.5358,.0694,0;
Duplicates	CHEMBL5196757_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196757_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196757_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196757_p0.sdf