CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192208 (2534578)

Formula C₂₀H₂₃F₃N₈OS

MW 480.51

InChIKey MAXPGZIREDSCQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.8758

PSA 121.17

MR 123.477

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.53162

PM7_Total_Energy_ev -6124.5181

PM7_Electronic_Energy_ev -50283.55216

PM7_Dipole_Debye 3.9624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 450.84

PM7_COSMO_Volue_cubic_ang 531.91

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -5.4365

PM7_Electronigativity_ev 5.4365

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 3.970916599489453

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

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

Canonical_SMILES Cc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(nc1C)C)C(F)(F)F

InChI 1/C20H23F3N8OS/c1-11-9-29(5-6-30(11)16(32)10-31-14(4)26-13(3)28-31)18-17(15-7-24-12(2)25-8-15)27-19(33-18)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3

InChI_3D 1S/C20H23F3N8OS/c1-11-9-29(5-6-30(11)16(32)10-31-14(4)26-13(3)28-31)18-17(15-7-24-12(2)25-8-15)27-19(33-18)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3/t11-/m1/s1

AuxInfo 1/0/N:18,15,16,17,11,12,1,2,13,19,14,6,7,8,3,10,4,5,9,20,30,31,32,21,22,24,23,25,27,28,26,29,33/E:(7,8)(21,22,23)(24,25)/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d4;;;;;;;s11;;s13;s6;s7;s8;s14;s10;s9;s1d6;d2s6;s4d9;s7d8;d7;s8s19s25;s5s11s13;s10s12s14;d10;s20;s20;s20;s5s9;s1;s2;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:0,1.0051,0;.8674,-.4976,0;;-1.5143,-.8771,0;-1.6188,-1.8717,0;1.7348,1.0051,0;5.2933,-2.7329,0;4.7947,-4.2718,0;-3.1002,-1.2169,0;1.3696,-4.5458,0;.0756,-2.2239,0;.8246,-2.8941,0;-1.0812,-3.5167,0;-.3322,-4.1869,0;2.6023,1.5026,0;5.8808,-1.9237,0;4.7967,-5.2718,0;.1366,-5.0702,0;2.3197,-4.2338,0;-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;-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;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;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;2.1638,-3.7588,0;2.4757,-4.7088,0;

Duplicates CHEMBL5192208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192208.sdf

Formula	C₂₀H₂₃F₃N₈OS
MW	480.51
InChIKey	MAXPGZIREDSCQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.8758
PSA	121.17
MR	123.477
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.53162
PM7_Total_Energy_ev	-6124.5181
PM7_Electronic_Energy_ev	-50283.55216
PM7_Dipole_Debye	3.9624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	450.84
PM7_COSMO_Volue_cubic_ang	531.91
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-5.4365
PM7_Electronigativity_ev	5.4365
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	3.970916599489453
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-2-methyl-4-[4-(2-methylpyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone
SMILES	c1c(cnc(n1)C)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4c(nc(n4)C)C
Canonical_SMILES	Cc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(nc1C)C)C(F)(F)F
InChI	1/C20H23F3N8OS/c1-11-9-29(5-6-30(11)16(32)10-31-14(4)26-13(3)28-31)18-17(15-7-24-12(2)25-8-15)27-19(33-18)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3
InChI_3D	1S/C20H23F3N8OS/c1-11-9-29(5-6-30(11)16(32)10-31-14(4)26-13(3)28-31)18-17(15-7-24-12(2)25-8-15)27-19(33-18)20(21,22)23/h7-8,11H,5-6,9-10H2,1-4H3/t11-/m1/s1
AuxInfo	1/0/N:18,15,16,17,11,12,1,2,13,19,14,6,7,8,3,10,4,5,9,20,30,31,32,21,22,24,23,25,27,28,26,29,33/E:(7,8)(21,22,23)(24,25)/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d4;;;;;;;s11;;s13;s6;s7;s8;s14;s10;s9;s1d6;d2s6;s4d9;s7d8;d7;s8s19s25;s5s11s13;s10s12s14;d10;s20;s20;s20;s5s9;s1;s2;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:0,1.0051,0;.8674,-.4976,0;;-1.5143,-.8771,0;-1.6188,-1.8717,0;1.7348,1.0051,0;5.2933,-2.7329,0;4.7947,-4.2718,0;-3.1002,-1.2169,0;1.3696,-4.5458,0;.0756,-2.2239,0;.8246,-2.8941,0;-1.0812,-3.5167,0;-.3322,-4.1869,0;2.6023,1.5026,0;5.8808,-1.9237,0;4.7967,-5.2718,0;.1366,-5.0702,0;2.3197,-4.2338,0;-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;-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;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;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;2.1638,-3.7588,0;2.4757,-4.7088,0;
Duplicates	CHEMBL5192208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192208.sdf