CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199883 (2542878)

Formula C₂₆H₂₉F₃N₄O₃

MW 502.54

InChIKey SAHOBYLGOPIZNQ-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.81

logP 6.3621

PSA 81.43

MR 128.636

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.44971

PM7_Total_Energy_ev -6610.47448

PM7_Electronic_Energy_ev -56690.6863

PM7_Dipole_Debye 5.09983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 495.58

PM7_COSMO_Volue_cubic_ang 577.34

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.725257635957288

OPENEYE_Name 2-[4-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-(trifluoromethyl)phenyl]propan-2-ol

SMILES c1cc(cc(c1C(C)(C)O)C(F)(F)F)Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5

Canonical_SMILES FC(c1cc(ccc1C(O)(C)C)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)(F)F

InChI 1/C26H29F3N4O3/c1-25(2,34)20-6-3-17(13-21(20)26(27,28)29)31-23-14-19(7-10-30-23)36-22-15-33(18-4-5-18)32-24(22)16-8-11-35-12-9-16/h3,6-7,10,13-16,18,34H,4-5,8-9,11-12H2,1-2H3,(H,30,31)/f/h31H

InChI_3D 1S/C26H29F3N4O3/c1-25(2,34)20-6-3-17(13-21(20)26(27,28)29)31-23-14-19(7-10-30-23)36-22-15-33(18-4-5-18)32-24(22)16-8-11-35-12-9-16/h3,6-7,10,13-16,18,34H,4-5,8-9,11-12H2,1-2H3,(H,30,31)

AuxInfo 1/1/N:23,24,2,15,16,1,3,17,18,6,19,20,4,5,7,21,10,22,11,8,9,12,14,13,25,26,34,35,36,27,30,28,29,32,31,33/E:(1,2)(4,5)(8,9)(11,12)(27,28,29)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1;s4d8;s2d4;s3d5;d7;s12;s5;;s15;;;s17;s18;s13s17s18;s15s16;;;s8s23s24;s9;s6d14;d13;s7s22s28;s10s14;s19s20;s25;s11s12;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s30;s32;/rC:4.1222,.3604,0;3.2531,.8655,0;-.8675,.4975,0;4.1251,2.3655,0;.8675,.4975,0;-.8675,1.5027,0;-1.7815,-1.0939,0;4.9882,.8603,0;4.9941,1.8604,0;3.2502,1.8707,0;;-.866,-1.5,0;-.9719,-2.4943,0;.8675,1.5027,0;-3.5175,-.7334,0;-4.3468,-1.2922,0;1.26,-4.0325,0;-.4575,-4.2786,0;1.4025,-5.0275,0;-.3149,-5.2736,0;.3307,-3.6631,0;-3.447,-1.7328,0;5.9987,-.8837,0;7.3658,-.5217,0;6.5012,-.0191,0;6.5135,2.7287,0;0,2.0104,0;-1.9494,-2.707,0;-2.4525,-1.8374,0;2.3856,2.3732,0;.6158,-5.6531,0;7.0038,.8454,0;0,-1,0;6.0173,3.5969,0;7.0097,1.8605,0;7.3817,3.2249,0;4.1214,-.1396,0;2.8201,.6155,0;-1.3001,.2469,0;4.128,2.8655,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.8855,-.6048,0;-3.7208,-.2766,0;-3.0324,-.6123,0;-4.6412,-1.6964,0;-4.6938,-.9323,0;1.3617,-3.5429,0;1.7597,-4.0481,0;-.9328,-4.4339,0;-.6926,-3.8373,0;1.8773,-4.8708,0;1.6402,-5.4674,0;-.4195,-5.7625,0;-.8146,-5.2565,0;.5941,-3.2381,0;-3.5852,-2.2133,0;5.5664,-.6324,0;6.4309,-1.135,0;5.7474,-1.3159,0;7.617,-.0894,0;7.1145,-.954,0;7.798,-.773,0;2.3871,2.8732,0;7.5038,.8439,0;

Duplicates CHEMBL5199883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199883.sdf

Formula	C₂₆H₂₉F₃N₄O₃
MW	502.54
InChIKey	SAHOBYLGOPIZNQ-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.81
logP	6.3621
PSA	81.43
MR	128.636
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.44971
PM7_Total_Energy_ev	-6610.47448
PM7_Electronic_Energy_ev	-56690.6863
PM7_Dipole_Debye	5.09983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	495.58
PM7_COSMO_Volue_cubic_ang	577.34
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.725257635957288
OPENEYE_Name	2-[4-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-(trifluoromethyl)phenyl]propan-2-ol
SMILES	c1cc(cc(c1C(C)(C)O)C(F)(F)F)Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5
Canonical_SMILES	FC(c1cc(ccc1C(O)(C)C)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)(F)F
InChI	1/C26H29F3N4O3/c1-25(2,34)20-6-3-17(13-21(20)26(27,28)29)31-23-14-19(7-10-30-23)36-22-15-33(18-4-5-18)32-24(22)16-8-11-35-12-9-16/h3,6-7,10,13-16,18,34H,4-5,8-9,11-12H2,1-2H3,(H,30,31)/f/h31H
InChI_3D	1S/C26H29F3N4O3/c1-25(2,34)20-6-3-17(13-21(20)26(27,28)29)31-23-14-19(7-10-30-23)36-22-15-33(18-4-5-18)32-24(22)16-8-11-35-12-9-16/h3,6-7,10,13-16,18,34H,4-5,8-9,11-12H2,1-2H3,(H,30,31)
AuxInfo	1/1/N:23,24,2,15,16,1,3,17,18,6,19,20,4,5,7,21,10,22,11,8,9,12,14,13,25,26,34,35,36,27,30,28,29,32,31,33/E:(1,2)(4,5)(8,9)(11,12)(27,28,29)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s1;s4d8;s2d4;s3d5;d7;s12;s5;;s15;;;s17;s18;s13s17s18;s15s16;;;s8s23s24;s9;s6d14;d13;s7s22s28;s10s14;s19s20;s25;s11s12;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s30;s32;/rC:4.1222,.3604,0;3.2531,.8655,0;-.8675,.4975,0;4.1251,2.3655,0;.8675,.4975,0;-.8675,1.5027,0;-1.7815,-1.0939,0;4.9882,.8603,0;4.9941,1.8604,0;3.2502,1.8707,0;;-.866,-1.5,0;-.9719,-2.4943,0;.8675,1.5027,0;-3.5175,-.7334,0;-4.3468,-1.2922,0;1.26,-4.0325,0;-.4575,-4.2786,0;1.4025,-5.0275,0;-.3149,-5.2736,0;.3307,-3.6631,0;-3.447,-1.7328,0;5.9987,-.8837,0;7.3658,-.5217,0;6.5012,-.0191,0;6.5135,2.7287,0;0,2.0104,0;-1.9494,-2.707,0;-2.4525,-1.8374,0;2.3856,2.3732,0;.6158,-5.6531,0;7.0038,.8454,0;0,-1,0;6.0173,3.5969,0;7.0097,1.8605,0;7.3817,3.2249,0;4.1214,-.1396,0;2.8201,.6155,0;-1.3001,.2469,0;4.128,2.8655,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.8855,-.6048,0;-3.7208,-.2766,0;-3.0324,-.6123,0;-4.6412,-1.6964,0;-4.6938,-.9323,0;1.3617,-3.5429,0;1.7597,-4.0481,0;-.9328,-4.4339,0;-.6926,-3.8373,0;1.8773,-4.8708,0;1.6402,-5.4674,0;-.4195,-5.7625,0;-.8146,-5.2565,0;.5941,-3.2381,0;-3.5852,-2.2133,0;5.5664,-.6324,0;6.4309,-1.135,0;5.7474,-1.3159,0;7.617,-.0894,0;7.1145,-.954,0;7.798,-.773,0;2.3871,2.8732,0;7.5038,.8439,0;
Duplicates	CHEMBL5199883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199883.sdf