CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198351 (2541272)

Formula C₂₃H₂₂F₃N₇O₂S

MW 517.53

InChIKey JACUNCNAGINCQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 3.7174

PSA 117.51

MR 134.782

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.6551

PM7_Total_Energy_ev -6587.91783

PM7_Electronic_Energy_ev -55775.7086

PM7_Dipole_Debye 4.61004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 472.06

PM7_COSMO_Volue_cubic_ang 564.22

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 3.661043850122183

OPENEYE_Name 2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-4-[4-(6-methoxy-3-pyridyl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone

SMILES c1cc2c(nc1)n(cn2)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5ccc(nc5)OC

Canonical_SMILES COc1ccc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F

InChI 1/C23H22F3N7O2S/c1-14-11-31(8-9-33(14)18(34)12-32-13-29-16-4-3-7-27-20(16)32)21-19(30-22(36-21)23(24,25)26)15-5-6-17(35-2)28-10-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3

InChI_3D 1S/C23H22F3N7O2S/c1-14-11-31(8-9-33(14)18(34)12-32-13-29-16-4-3-7-27-20(16)32)21-19(30-22(36-21)23(24,25)26)15-5-6-17(35-2)28-10-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:20,21,1,3,2,4,5,16,17,6,18,22,7,19,8,9,12,15,10,11,13,14,23,33,34,35,24,25,26,27,29,28,30,31,32,36/E:(24,25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3;s8;d9;s4;d10;;;;s16;;s18;s19;;s15;s14;d5s11;s6d12;d7s9;s10d14;s7s11s22;s13s16s18;s15s17s19;d15;s12s21;s23;s23;s23;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;7.6096,-1.3924,0;.868,.5079,0;7.499,-.3985,0;0,-1.0058,0;9.3346,-1.2056,0;3.2858,-.5036,0;8.5232,-1.799,0;1.736,0,0;8.709,-3.5391,0;1.736,-1.0071,0;8.3104,.1948,0;7.9679,-4.2105,0;9.3708,-5.0198,0;3.3117,-3.2205,0;6.6834,-3.0506,0;5.7003,-2.8416,0;6.3226,-4.7475,0;5.3395,-4.5384,0;3.6075,-4.7886,0;7.2839,1.5899,0;3.0028,-2.2695,0;10.0411,-5.7618,0;.868,-1.5037,0;9.2323,-.2057,0;2.6938,.311,0;9.5764,-4.0395,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;8.1999,1.1887,0;9.2991,-6.4322,0;10.7832,-5.0915,0;10.7115,-6.5039,0;8.3719,-5.1255,0;-.4337,.2487,0;7.206,-1.6876,0;.868,1.0079,0;7.0413,-.1973,0;-.4327,-1.2564,0;9.7914,-1.4089,0;3.7858,-.5036,0;7.1787,-2.9819,0;6.7013,-2.5509,0;5.8885,-2.3784,0;5.2773,-2.575,0;6.1357,-5.2112,0;6.7471,-5.0117,0;5.323,-5.0382,0;3.536,-4.2937,0;3.6789,-5.2835,0;3.1126,-4.8601,0;7.0833,1.1319,0;7.4845,2.0479,0;6.8259,1.7905,0;3.4783,-2.115,0;2.5272,-2.424,0;

Duplicates CHEMBL5198351

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198351.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198351.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198351.sdf

Formula	C₂₃H₂₂F₃N₇O₂S
MW	517.53
InChIKey	JACUNCNAGINCQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	3.7174
PSA	117.51
MR	134.782
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.6551
PM7_Total_Energy_ev	-6587.91783
PM7_Electronic_Energy_ev	-55775.7086
PM7_Dipole_Debye	4.61004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	472.06
PM7_COSMO_Volue_cubic_ang	564.22
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	3.661043850122183
OPENEYE_Name	2-imidazo[4,5-b]pyridin-3-yl-1-[(2~{R},4~{S})-4-[4-(6-methoxy-3-pyridyl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1cc2c(nc1)n(cn2)CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5ccc(nc5)OC
Canonical_SMILES	COc1ccc(cn1)c1nc(sc1N1CCN([C@@H](C1)C)C(=O)Cn1cnc2c1nccc2)C(F)(F)F
InChI	1/C23H22F3N7O2S/c1-14-11-31(8-9-33(14)18(34)12-32-13-29-16-4-3-7-27-20(16)32)21-19(30-22(36-21)23(24,25)26)15-5-6-17(35-2)28-10-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3
InChI_3D	1S/C23H22F3N7O2S/c1-14-11-31(8-9-33(14)18(34)12-32-13-29-16-4-3-7-27-20(16)32)21-19(30-22(36-21)23(24,25)26)15-5-6-17(35-2)28-10-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:20,21,1,3,2,4,5,16,17,6,18,22,7,19,8,9,12,15,10,11,13,14,23,33,34,35,24,25,26,27,29,28,30,31,32,36/E:(24,25,26)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s3;s8;d9;s4;d10;;;;s16;;s18;s19;;s15;s14;d5s11;s6d12;d7s9;s10d14;s7s11s22;s13s16s18;s15s17s19;d15;s12s21;s23;s23;s23;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;7.6096,-1.3924,0;.868,.5079,0;7.499,-.3985,0;0,-1.0058,0;9.3346,-1.2056,0;3.2858,-.5036,0;8.5232,-1.799,0;1.736,0,0;8.709,-3.5391,0;1.736,-1.0071,0;8.3104,.1948,0;7.9679,-4.2105,0;9.3708,-5.0198,0;3.3117,-3.2205,0;6.6834,-3.0506,0;5.7003,-2.8416,0;6.3226,-4.7475,0;5.3395,-4.5384,0;3.6075,-4.7886,0;7.2839,1.5899,0;3.0028,-2.2695,0;10.0411,-5.7618,0;.868,-1.5037,0;9.2323,-.2057,0;2.6938,.311,0;9.5764,-4.0395,0;2.6938,-1.3184,0;6.9897,-4.0025,0;5.0235,-3.5845,0;2.6426,-3.9637,0;8.1999,1.1887,0;9.2991,-6.4322,0;10.7832,-5.0915,0;10.7115,-6.5039,0;8.3719,-5.1255,0;-.4337,.2487,0;7.206,-1.6876,0;.868,1.0079,0;7.0413,-.1973,0;-.4327,-1.2564,0;9.7914,-1.4089,0;3.7858,-.5036,0;7.1787,-2.9819,0;6.7013,-2.5509,0;5.8885,-2.3784,0;5.2773,-2.575,0;6.1357,-5.2112,0;6.7471,-5.0117,0;5.323,-5.0382,0;3.536,-4.2937,0;3.6789,-5.2835,0;3.1126,-4.8601,0;7.0833,1.1319,0;7.4845,2.0479,0;6.8259,1.7905,0;3.4783,-2.115,0;2.5272,-2.424,0;
Duplicates	CHEMBL5198351
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198351.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198351.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198351.sdf