CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198121 (2541025)

Formula C₂₅H₂₇F₃N₈O₃S

MW 576.6

InChIKey OXSJVEPSPDNXAP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.42

logP 3.4313

PSA 142.53

MR 147.65

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.33942

PM7_Total_Energy_ev -7381.35298

PM7_Electronic_Energy_ev -65752.55738

PM7_Dipole_Debye 3.37063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 534.33

PM7_COSMO_Volue_cubic_ang 631.61

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 3.8509416112604327

OPENEYE_Name 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-2-methyl-4-[4-[6-(oxetan-3-yloxy)-1~{H}-benzimidazol-2-yl]-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone

SMILES c1cc(cc2c1nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)Cn5c(nc(n5)C)C)OC6COC6

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)cc(cc2)OC1COC1)C(F)(F)F

InChI 1/C25H27F3N8O3S/c1-13-9-34(6-7-35(13)20(37)10-36-15(3)29-14(2)33-36)23-21(32-24(40-23)25(26,27)28)22-30-18-5-4-16(8-19(18)31-22)39-17-11-38-12-17/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,30,31)/f/h31H

InChI_3D 1S/C25H27F3N8O3S/c1-13-9-34(6-7-35(13)20(37)10-36-15(3)29-14(2)33-36)23-21(32-24(40-23)25(26,27)28)22-30-18-5-4-16(8-19(18)31-22)39-17-11-38-12-17/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,30,31)/t13-/m1/s1

AuxInfo 1/1/N:23,21,22,2,1,14,15,3,16,24,17,18,20,10,11,6,19,4,5,13,7,9,8,12,25,37,38,39,28,26,30,27,29,32,33,31,34,35,36,40/E:(11,12)(26,27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;;;;;;s14;;;;s17s18;s16;s10;s11;s20;s13;s12;s4d9;s7d12;s10d11;d10;s5s9;s11s24s29;s8s14s16;s13s15s20;d13;s17s18;s6s19;s25;s25;s25;s8s12;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;.7811,7.0534,0;1.4451,5.5783,0;6.5784,.0016,0;4.1456,5.8352,0;4.3349,2.4646,0;4.0226,3.4199,0;5.9838,3.0036,0;-2.5965,.4983,0;-2.2345,1.8652,0;-1.732,1.0008,0;5.6715,3.9589,0;.1087,7.7935,0;1.5525,4.5841,0;5.7362,5.7077,0;3.1671,6.0414,0;7.3875,-.5861,0;2.6938,-.3126,0;5.6255,-.307,0;.5762,6.0731,0;1.7766,7.1638,0;2.6938,1.3168,0;2.1886,6.2476,0;5.3139,2.2611,0;4.6894,4.1718,0;4.8134,6.5795,0;-3.099,1.3628,0;-.8675,1.5033,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;6.4251,3.2387,0;6.2916,2.6095,0;-2.3453,.066,0;-3.0288,.247,0;-2.4858,2.2975,0;-1.8022,2.1165,0;-1.4808,.5685,0;6.1667,4.0284,0;-.2614,7.4573,0;.4787,8.1298,0;-.2276,8.1636,0;2.0496,4.6378,0;1.0554,4.5304,0;1.6062,4.087,0;5.2366,5.7262,0;6.2359,5.6892,0;5.7547,6.2074,0;3.2702,6.5306,0;3.064,5.5521,0;2.8483,1.7923,0;

Duplicates CHEMBL5198121

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198121.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198121.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198121.sdf

Formula	C₂₅H₂₇F₃N₈O₃S
MW	576.6
InChIKey	OXSJVEPSPDNXAP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.42
logP	3.4313
PSA	142.53
MR	147.65
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.33942
PM7_Total_Energy_ev	-7381.35298
PM7_Electronic_Energy_ev	-65752.55738
PM7_Dipole_Debye	3.37063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	534.33
PM7_COSMO_Volue_cubic_ang	631.61
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	3.8509416112604327
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-2-methyl-4-[4-[6-(oxetan-3-yloxy)-1~{H}-benzimidazol-2-yl]-2-(trifluoromethyl)thiazol-5-yl]piperazin-1-yl]ethanone
SMILES	c1cc(cc2c1nc([nH]2)c3c(sc(n3)C(F)(F)F)N4CCN(C(C4)C)C(=O)Cn5c(nc(n5)C)C)OC6COC6
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)cc(cc2)OC1COC1)C(F)(F)F
InChI	1/C25H27F3N8O3S/c1-13-9-34(6-7-35(13)20(37)10-36-15(3)29-14(2)33-36)23-21(32-24(40-23)25(26,27)28)22-30-18-5-4-16(8-19(18)31-22)39-17-11-38-12-17/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,30,31)/f/h31H
InChI_3D	1S/C25H27F3N8O3S/c1-13-9-34(6-7-35(13)20(37)10-36-15(3)29-14(2)33-36)23-21(32-24(40-23)25(26,27)28)22-30-18-5-4-16(8-19(18)31-22)39-17-11-38-12-17/h4-5,8,13,17H,6-7,9-12H2,1-3H3,(H,30,31)/t13-/m1/s1
AuxInfo	1/1/N:23,21,22,2,1,14,15,3,16,24,17,18,20,10,11,6,19,4,5,13,7,9,8,12,25,37,38,39,28,26,30,27,29,32,33,31,34,35,36,40/E:(11,12)(26,27,28)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;;;;;;s14;;;;s17s18;s16;s10;s11;s20;s13;s12;s4d9;s7d12;s10d11;d10;s5s9;s11s24s29;s8s14s16;s13s15s20;d13;s17s18;s6s19;s25;s25;s25;s8s12;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;.7811,7.0534,0;1.4451,5.5783,0;6.5784,.0016,0;4.1456,5.8352,0;4.3349,2.4646,0;4.0226,3.4199,0;5.9838,3.0036,0;-2.5965,.4983,0;-2.2345,1.8652,0;-1.732,1.0008,0;5.6715,3.9589,0;.1087,7.7935,0;1.5525,4.5841,0;5.7362,5.7077,0;3.1671,6.0414,0;7.3875,-.5861,0;2.6938,-.3126,0;5.6255,-.307,0;.5762,6.0731,0;1.7766,7.1638,0;2.6938,1.3168,0;2.1886,6.2476,0;5.3139,2.2611,0;4.6894,4.1718,0;4.8134,6.5795,0;-3.099,1.3628,0;-.8675,1.5033,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;6.4251,3.2387,0;6.2916,2.6095,0;-2.3453,.066,0;-3.0288,.247,0;-2.4858,2.2975,0;-1.8022,2.1165,0;-1.4808,.5685,0;6.1667,4.0284,0;-.2614,7.4573,0;.4787,8.1298,0;-.2276,8.1636,0;2.0496,4.6378,0;1.0554,4.5304,0;1.6062,4.087,0;5.2366,5.7262,0;6.2359,5.6892,0;5.7547,6.2074,0;3.2702,6.5306,0;3.064,5.5521,0;2.8483,1.7923,0;
Duplicates	CHEMBL5198121
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198121.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198121.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198121.sdf