CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194884 (2537534)

Formula C₂₆H₂₆F₆N₆O₃

MW 584.53

InChIKey UKVYEBHRNXGYMZ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 5.7081

PSA 97.56

MR 136.839

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.95187

PM7_Total_Energy_ev -8337.45527

PM7_Electronic_Energy_ev -70064.244

PM7_Dipole_Debye 6.34256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 542.63

PM7_COSMO_Volue_cubic_ang 624.08

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 3.1659490422231213

OPENEYE_Name 1-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-6-(trifluoromethyl)-2-pyridyl]-3-(trifluoromethyl)azetidin-3-ol

SMILES c1cc(nc(c1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)C(F)(F)F)N6CC(C6)(C(F)(F)F)O

Canonical_SMILES OC1(CN(C1)c1ccc(c(n1)C(F)(F)F)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)C(F)(F)F

InChI 1/C26H26F6N6O3/c27-25(28,29)23-18(3-4-21(35-23)37-13-24(39,14-37)26(30,31)32)34-20-11-17(5-8-33-20)41-19-12-38(16-1-2-16)36-22(19)15-6-9-40-10-7-15/h3-5,8,11-12,15-16,39H,1-2,6-7,9-10,13-14H2,(H,33,34)/f/h34H

InChI_3D 1S/C26H26F6N6O3/c27-25(28,29)23-18(3-4-21(35-23)37-13-24(39,14-37)26(30,31)32)34-20-11-17(5-8-33-20)41-19-12-38(16-1-2-16)36-22(19)15-6-9-40-10-7-15/h3-5,8,11-12,15-16,39H,1-2,6-7,9-10,13-14H2,(H,33,34)

AuxInfo 1/1/N:14,15,1,2,3,16,17,5,20,21,4,6,18,19,22,23,8,7,9,13,12,10,11,24,25,26,36,37,38,39,40,41,27,32,29,28,31,30,34,33,35/E:(1,2)(6,7)(9,10)(13,14)(27,28,29)(30,31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s3d4;d6;s9;d7;s2;s4;;s14;;;;;s16;s17;s10s16s17;s14s15;s18s19;s11;s24;s5d13;d10;s11d12;s6s23s28;s12s18s19;s7s13;s20s21;s24;s8s9;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s32;s34;/rC:;-.8675,.4975,0;2.3864,-3.3848,0;3.2516,-1.881,0;1.5151,-2.8836,0;3.3099,-4.9707,0;.8675,.4975,0;3.2502,-2.881,0;4.1185,-4.3797,0;4.9276,-4.9673,0;.8675,1.5027,0;-.8675,1.5027,0;2.3803,-1.3797,0;2.1317,-6.2957,0;2.2025,-7.2931,0;7.3738,-3.7999,0;6.7306,-5.4113,0;-2.7001,1.7385,0;-1.9966,2.9652,0;8.3074,-4.1726,0;7.6642,-5.7839,0;6.5901,-4.4212,0;3.0331,-6.7329,0;-2.9617,2.7036,0;1.735,2.0001,0;-3.4196,4.3926,0;1.5076,-1.8784,0;4.6244,-5.9207,0;0,2.0104,0;3.6198,-5.9231,0;-1.735,2.0001,0;2.3818,-.3797,0;8.4573,-5.1665,0;-4.6507,2.2457,0;4.117,-3.3797,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.4545,4.6543,0;-4.3848,4.1309,0;-3.6813,5.3578,0;0,-.5,0;-1.3001,.2469,0;2.3878,-3.8848,0;3.6846,-1.631,0;1.0832,-3.1355,0;2.8341,-4.8169,0;1.6344,-6.2441,0;2.2687,-5.8148,0;2.406,-7.7499,0;1.7175,-7.4144,0;7.0002,-3.4676,0;7.6366,-3.3745,0;6.6282,-5.9007,0;6.2309,-5.395,0;-3.1827,1.6077,0;-2.5692,1.2559,0;-1.5141,3.0961,0;-2.1275,3.4478,0;8.4083,-3.6829,0;8.8072,-4.1859,0;8.0358,-6.1184,0;7.4002,-6.2085,0;6.3531,-3.9809,0;3.3807,-7.0924,0;2.8151,-.1303,0;-4.7787,1.7623,0;

Duplicates CHEMBL5194884

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194884.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194884.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194884.sdf

Formula	C₂₆H₂₆F₆N₆O₃
MW	584.53
InChIKey	UKVYEBHRNXGYMZ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	5.7081
PSA	97.56
MR	136.839
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.95187
PM7_Total_Energy_ev	-8337.45527
PM7_Electronic_Energy_ev	-70064.244
PM7_Dipole_Debye	6.34256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	542.63
PM7_COSMO_Volue_cubic_ang	624.08
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	3.1659490422231213
OPENEYE_Name	1-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-6-(trifluoromethyl)-2-pyridyl]-3-(trifluoromethyl)azetidin-3-ol
SMILES	c1cc(nc(c1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)C(F)(F)F)N6CC(C6)(C(F)(F)F)O
Canonical_SMILES	OC1(CN(C1)c1ccc(c(n1)C(F)(F)F)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)C(F)(F)F
InChI	1/C26H26F6N6O3/c27-25(28,29)23-18(3-4-21(35-23)37-13-24(39,14-37)26(30,31)32)34-20-11-17(5-8-33-20)41-19-12-38(16-1-2-16)36-22(19)15-6-9-40-10-7-15/h3-5,8,11-12,15-16,39H,1-2,6-7,9-10,13-14H2,(H,33,34)/f/h34H
InChI_3D	1S/C26H26F6N6O3/c27-25(28,29)23-18(3-4-21(35-23)37-13-24(39,14-37)26(30,31)32)34-20-11-17(5-8-33-20)41-19-12-38(16-1-2-16)36-22(19)15-6-9-40-10-7-15/h3-5,8,11-12,15-16,39H,1-2,6-7,9-10,13-14H2,(H,33,34)
AuxInfo	1/1/N:14,15,1,2,3,16,17,5,20,21,4,6,18,19,22,23,8,7,9,13,12,10,11,24,25,26,36,37,38,39,40,41,27,32,29,28,31,30,34,33,35/E:(1,2)(6,7)(9,10)(13,14)(27,28,29)(30,31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1;s3d4;d6;s9;d7;s2;s4;;s14;;;;;s16;s17;s10s16s17;s14s15;s18s19;s11;s24;s5d13;d10;s11d12;s6s23s28;s12s18s19;s7s13;s20s21;s24;s8s9;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s32;s34;/rC:;-.8675,.4975,0;2.3864,-3.3848,0;3.2516,-1.881,0;1.5151,-2.8836,0;3.3099,-4.9707,0;.8675,.4975,0;3.2502,-2.881,0;4.1185,-4.3797,0;4.9276,-4.9673,0;.8675,1.5027,0;-.8675,1.5027,0;2.3803,-1.3797,0;2.1317,-6.2957,0;2.2025,-7.2931,0;7.3738,-3.7999,0;6.7306,-5.4113,0;-2.7001,1.7385,0;-1.9966,2.9652,0;8.3074,-4.1726,0;7.6642,-5.7839,0;6.5901,-4.4212,0;3.0331,-6.7329,0;-2.9617,2.7036,0;1.735,2.0001,0;-3.4196,4.3926,0;1.5076,-1.8784,0;4.6244,-5.9207,0;0,2.0104,0;3.6198,-5.9231,0;-1.735,2.0001,0;2.3818,-.3797,0;8.4573,-5.1665,0;-4.6507,2.2457,0;4.117,-3.3797,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.4545,4.6543,0;-4.3848,4.1309,0;-3.6813,5.3578,0;0,-.5,0;-1.3001,.2469,0;2.3878,-3.8848,0;3.6846,-1.631,0;1.0832,-3.1355,0;2.8341,-4.8169,0;1.6344,-6.2441,0;2.2687,-5.8148,0;2.406,-7.7499,0;1.7175,-7.4144,0;7.0002,-3.4676,0;7.6366,-3.3745,0;6.6282,-5.9007,0;6.2309,-5.395,0;-3.1827,1.6077,0;-2.5692,1.2559,0;-1.5141,3.0961,0;-2.1275,3.4478,0;8.4083,-3.6829,0;8.8072,-4.1859,0;8.0358,-6.1184,0;7.4002,-6.2085,0;6.3531,-3.9809,0;3.3807,-7.0924,0;2.8151,-.1303,0;-4.7787,1.7623,0;
Duplicates	CHEMBL5194884
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194884.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194884.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194884.sdf