CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195689 (2538420)

Formula C₂₂H₂₇F₃N₈OS

MW 508.57

InChIKey PKMSGXKNNBJYJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 3.06

logP 3.5199

PSA 121.17

MR 133.091

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.23918

PM7_Total_Energy_ev -6424.40614

PM7_Electronic_Energy_ev -55150.2866

PM7_Dipole_Debye 3.84648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 486.75

PM7_COSMO_Volue_cubic_ang 576.33

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.955061257388501

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

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

Canonical_SMILES CCCc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(nc1C)C)C(F)(F)F

InChI 1/C22H27F3N8OS/c1-5-6-17-26-9-16(10-27-17)19-20(35-21(29-19)22(23,24)25)31-7-8-32(13(2)11-31)18(34)12-33-15(4)28-14(3)30-33/h9-10,13H,5-8,11-12H2,1-4H3

InChI_3D 1S/C22H27F3N8OS/c1-5-6-17-26-9-16(10-27-17)19-20(35-21(29-19)22(23,24)25)31-7-8-32(13(2)11-31)18(34)12-33-15(4)28-14(3)30-33/h9-10,13H,5-8,11-12H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:18,17,15,16,21,19,11,12,1,2,13,20,14,6,8,3,7,10,4,5,9,22,32,33,34,23,24,26,25,27,29,30,28,31,35/E:(9,10)(23,24,25)(26,27)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d4;;;;;;;s11;;s13;s6;s8;s14;;s7;s10;s18s19;s9;s1d7;d2s7;s4d9;s6d8;d6;s8s20s27;s5s11s13;s10s12s14;d10;s22;s22;s22;s5s9;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;s21;s21;/rC:0,1.0051,0;.8674,-.4976,0;;-1.5143,-.8771,0;-1.6188,-1.8717,0;5.2933,-2.7329,0;1.7348,1.0051,0;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;5.8808,-1.9237,0;4.7967,-5.2718,0;.1366,-5.0702,0;4.3372,2.4976,0;2.6023,1.5026,0;2.3197,-4.2338,0;3.4697,2.0001,0;-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;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;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;2.851,1.0689,0;2.3535,1.9363,0;2.1638,-3.7588,0;2.4757,-4.7088,0;3.221,2.4338,0;3.7185,1.5664,0;

Duplicates CHEMBL5195689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195689.sdf

Formula	C₂₂H₂₇F₃N₈OS
MW	508.57
InChIKey	PKMSGXKNNBJYJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	3.06
logP	3.5199
PSA	121.17
MR	133.091
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.23918
PM7_Total_Energy_ev	-6424.40614
PM7_Electronic_Energy_ev	-55150.2866
PM7_Dipole_Debye	3.84648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	486.75
PM7_COSMO_Volue_cubic_ang	576.33
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.955061257388501
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-2-methyl-4-[4-(2-propylpyrimidin-5-yl)-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone
SMILES	c1c(cnc(n1)CCC)c2c(sc(n2)C(F)(F)F)N3CCN(C(C3)C)C(=O)Cn4c(nc(n4)C)C
Canonical_SMILES	CCCc1ncc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1nc(nc1C)C)C(F)(F)F
InChI	1/C22H27F3N8OS/c1-5-6-17-26-9-16(10-27-17)19-20(35-21(29-19)22(23,24)25)31-7-8-32(13(2)11-31)18(34)12-33-15(4)28-14(3)30-33/h9-10,13H,5-8,11-12H2,1-4H3
InChI_3D	1S/C22H27F3N8OS/c1-5-6-17-26-9-16(10-27-17)19-20(35-21(29-19)22(23,24)25)31-7-8-32(13(2)11-31)18(34)12-33-15(4)28-14(3)30-33/h9-10,13H,5-8,11-12H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:18,17,15,16,21,19,11,12,1,2,13,20,14,6,8,3,7,10,4,5,9,22,32,33,34,23,24,26,25,27,29,30,28,31,35/E:(9,10)(23,24,25)(26,27)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;d4;;;;;;;s11;;s13;s6;s8;s14;;s7;s10;s18s19;s9;s1d7;d2s7;s4d9;s6d8;d6;s8s20s27;s5s11s13;s10s12s14;d10;s22;s22;s22;s5s9;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;s21;s21;/rC:0,1.0051,0;.8674,-.4976,0;;-1.5143,-.8771,0;-1.6188,-1.8717,0;5.2933,-2.7329,0;1.7348,1.0051,0;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;5.8808,-1.9237,0;4.7967,-5.2718,0;.1366,-5.0702,0;4.3372,2.4976,0;2.6023,1.5026,0;2.3197,-4.2338,0;3.4697,2.0001,0;-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;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;4.5859,2.0639,0;4.0885,2.9313,0;4.7709,2.7463,0;2.851,1.0689,0;2.3535,1.9363,0;2.1638,-3.7588,0;2.4757,-4.7088,0;3.221,2.4338,0;3.7185,1.5664,0;
Duplicates	CHEMBL5195689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195689.sdf