CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190588 (2532824)

Formula C₂₁H₂₅F₃N₈O₂S

MW 510.54

InChIKey NCYGASZSBZTJJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.36

logP 2.9661

PSA 130.4

MR 129.81

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.19978

PM7_Total_Energy_ev -6569.30237

PM7_Electronic_Energy_ev -55400.9084

PM7_Dipole_Debye 5.33197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 481.25

PM7_COSMO_Volue_cubic_ang 563.33

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.96650296176629

OPENEYE_Name 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone

SMILES c1c(cnc(n1)OCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4c(nc(n4)C)C

Canonical_SMILES CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(nc1C)C)C(F)(F)F

InChI 1/C21H25F3N8O2S/c1-5-34-20-25-8-15(9-26-20)17-18(35-19(28-17)21(22,23)24)30-6-7-31(12(2)10-30)16(33)11-32-14(4)27-13(3)29-32/h8-9,12H,5-7,10-11H2,1-4H3

InChI_3D 1S/C21H25F3N8O2S/c1-5-34-20-25-8-15(9-26-20)17-18(35-19(28-17)21(22,23)24)30-6-7-31(12(2)10-30)16(33)11-32-14(4)27-13(3)29-32/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:18,17,15,16,20,11,12,1,2,13,19,14,6,7,3,10,4,5,8,9,21,32,33,34,22,23,25,24,26,28,29,27,30,31,35/E:(8,9)(22,23,24)(25,26)/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d4;;;;;;;s11;;s13;s6;s7;s14;;s10;s18;s8;s1d9;d2s9;s4d8;s6d7;d6;s7s19s26;s5s11s13;s10s12s14;d10;s9s20;s21;s21;s21;s5s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:0,1.0051,0;.8674,-.4976,0;;-1.5143,-.8771,0;-1.6188,-1.8717,0;5.2933,-2.7329,0;4.7947,-4.2718,0;-3.1002,-1.2169,0;1.7348,1.0051,0;1.3696,-4.5458,0;.0756,-2.2239,0;.8246,-2.8941,0;-1.0812,-3.5167,0;-.3322,-4.1869,0;5.8808,-1.9237,0;4.7967,-5.2718,0;.1366,-5.0702,0;2.608,3.5026,0;2.3197,-4.2338,0;2.6052,2.5026,0;-4.0948,-1.1138,0;.8674,1.5126,0;1.7348,0,0;-2.4303,-.4723,0;5.6043,-3.6849,0;4.2917,-2.7321,0;3.9824,-3.6879,0;-.8736,-2.5385,0;.6244,-3.8789,0;1.1648,-5.5245,0;2.6023,1.5026,0;-4.198,-2.1084,0;-3.9917,-.1191,0;-5.0895,-1.0106,0;-2.5959,-2.0856,0;-.4337,1.2538,0;.8674,-.9976,0;-.1613,-1.7836,0;.4684,-1.9145,0;1.0875,-2.4688,0;1.2895,-3.0782,0;-1.3452,-3.9413,0;-1.545,-3.33,0;-.7258,-4.4952,0;5.4762,-1.63,0;6.2854,-2.2175,0;6.1745,-1.5191,0;5.2966,-5.2708,0;4.2967,-5.2728,0;4.7976,-5.7718,0;.5783,-4.8358,0;-.305,-5.3046,0;.371,-5.5119,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;2.1638,-3.7588,0;2.4757,-4.7088,0;3.1052,2.5011,0;2.1052,2.504,0;

Duplicates CHEMBL5190588

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190588.sdf

Formula	C₂₁H₂₅F₃N₈O₂S
MW	510.54
InChIKey	NCYGASZSBZTJJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.36
logP	2.9661
PSA	130.4
MR	129.81
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.19978
PM7_Total_Energy_ev	-6569.30237
PM7_Electronic_Energy_ev	-55400.9084
PM7_Dipole_Debye	5.33197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	481.25
PM7_COSMO_Volue_cubic_ang	563.33
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.96650296176629
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1c(cnc(n1)OCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4c(nc(n4)C)C
Canonical_SMILES	CCOc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(nc1C)C)C(F)(F)F
InChI	1/C21H25F3N8O2S/c1-5-34-20-25-8-15(9-26-20)17-18(35-19(28-17)21(22,23)24)30-6-7-31(12(2)10-30)16(33)11-32-14(4)27-13(3)29-32/h8-9,12H,5-7,10-11H2,1-4H3
InChI_3D	1S/C21H25F3N8O2S/c1-5-34-20-25-8-15(9-26-20)17-18(35-19(28-17)21(22,23)24)30-6-7-31(12(2)10-30)16(33)11-32-14(4)27-13(3)29-32/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:18,17,15,16,20,11,12,1,2,13,19,14,6,7,3,10,4,5,8,9,21,32,33,34,22,23,25,24,26,28,29,27,30,31,35/E:(8,9)(22,23,24)(25,26)/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d4;;;;;;;s11;;s13;s6;s7;s14;;s10;s18;s8;s1d9;d2s9;s4d8;s6d7;d6;s7s19s26;s5s11s13;s10s12s14;d10;s9s20;s21;s21;s21;s5s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:0,1.0051,0;.8674,-.4976,0;;-1.5143,-.8771,0;-1.6188,-1.8717,0;5.2933,-2.7329,0;4.7947,-4.2718,0;-3.1002,-1.2169,0;1.7348,1.0051,0;1.3696,-4.5458,0;.0756,-2.2239,0;.8246,-2.8941,0;-1.0812,-3.5167,0;-.3322,-4.1869,0;5.8808,-1.9237,0;4.7967,-5.2718,0;.1366,-5.0702,0;2.608,3.5026,0;2.3197,-4.2338,0;2.6052,2.5026,0;-4.0948,-1.1138,0;.8674,1.5126,0;1.7348,0,0;-2.4303,-.4723,0;5.6043,-3.6849,0;4.2917,-2.7321,0;3.9824,-3.6879,0;-.8736,-2.5385,0;.6244,-3.8789,0;1.1648,-5.5245,0;2.6023,1.5026,0;-4.198,-2.1084,0;-3.9917,-.1191,0;-5.0895,-1.0106,0;-2.5959,-2.0856,0;-.4337,1.2538,0;.8674,-.9976,0;-.1613,-1.7836,0;.4684,-1.9145,0;1.0875,-2.4688,0;1.2895,-3.0782,0;-1.3452,-3.9413,0;-1.545,-3.33,0;-.7258,-4.4952,0;5.4762,-1.63,0;6.2854,-2.2175,0;6.1745,-1.5191,0;5.2966,-5.2708,0;4.2967,-5.2728,0;4.7976,-5.7718,0;.5783,-4.8358,0;-.305,-5.3046,0;.371,-5.5119,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;2.1638,-3.7588,0;2.4757,-4.7088,0;3.1052,2.5011,0;2.1052,2.504,0;
Duplicates	CHEMBL5190588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190588.sdf