CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199089 (2542033)

Formula C₂₆H₂₇FN₆O₂

MW 474.54

InChIKey ZPSMMQOXBGYIGI-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 5.27978

PSA 88.23

MR 132.358

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.59511

PM7_Total_Energy_ev -5726.31949

PM7_Electronic_Energy_ev -50086.88433

PM7_Dipole_Debye 5.59104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 492.61

PM7_COSMO_Volue_cubic_ang 558.78

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.512423106546855

OPENEYE_Name 1-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-fluoro-phenyl]azetidine-3-carbonitrile

SMILES C(#N)C1CN(C1)c2cc(ccc2F)Nc3cc(ccn3)Oc4cn(nc4C5CCOCC5)C6CC6

Canonical_SMILES N#CC1CN(C1)c1cc(ccc1F)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1

InChI 1/C26H27FN6O2/c27-22-4-1-19(11-23(22)32-14-17(13-28)15-32)30-25-12-21(5-8-29-25)35-24-16-33(20-2-3-20)31-26(24)18-6-9-34-10-7-18/h1,4-5,8,11-12,16-18,20H,2-3,6-7,9-10,14-15H2,(H,29,30)/f/h30H

InChI_3D 1S/C26H27FN6O2/c27-22-4-1-19(11-23(22)32-14-17(13-28)15-32)30-25-12-21(5-8-29-25)35-24-16-33(20-2-3-20)31-26(24)18-6-9-34-10-7-18/h1,4-5,8,11-12,16-18,20H,2-3,6-7,9-10,14-15H2,(H,29,30)

AuxInfo 1/1/N:2,16,17,3,4,18,19,7,22,23,5,6,1,20,21,8,24,25,10,26,11,13,9,12,15,14,35,27,28,32,29,31,30,33,34/E:(2,3)(6,7)(9,10)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;;s5;s2d5;s4d6;d8;s3d9;s12;s6;;s16;;;;;s18;s19;s1s20s21;s14s18s19;s16s17;t1;s7d15;d14;s8s26s29;s9s20s21;s10s15;s22s23;s11s12;s13;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s32;/rC:-2.1817,5.4536,0;2.6069,3.4951,0;2.6099,4.5003,0;-.8675,.4975,0;.8719,3.5002,0;.8675,.4975,0;-.8675,1.5027,0;-1.7815,-1.0939,0;.8749,4.5054,0;1.7379,3.0001,0;;-.866,-1.5,0;1.7439,5.0105,0;-.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;-.2499,5.9712,0;-.957,4.7466,0;1.4025,-5.0275,0;-.3149,-5.2736,0;-1.2158,5.7124,0;.3307,-3.6631,0;-3.447,-1.7328,0;-3.1476,5.1948,0;0,2.0104,0;-1.9494,-2.707,0;-2.4525,-1.8374,0;.0089,5.0054,0;1.735,2.0001,0;.6158,-5.6531,0;0,-1,0;1.7468,6.0105,0;3.0388,3.2432,0;3.0444,4.7477,0;-1.3001,.2469,0;.4385,3.2508,0;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;-.3793,6.4542,0;.233,6.1006,0;-.8276,4.2636,0;-1.4399,4.6172,0;1.8773,-4.8708,0;1.6402,-5.4674,0;-.4195,-5.7625,0;-.8146,-5.2565,0;-1.3452,6.1954,0;.5941,-3.2381,0;-3.5852,-2.2133,0;2.1673,1.7489,0;

Duplicates CHEMBL5199089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199089.sdf

Formula	C₂₆H₂₇FN₆O₂
MW	474.54
InChIKey	ZPSMMQOXBGYIGI-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	5.27978
PSA	88.23
MR	132.358
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.59511
PM7_Total_Energy_ev	-5726.31949
PM7_Electronic_Energy_ev	-50086.88433
PM7_Dipole_Debye	5.59104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	492.61
PM7_COSMO_Volue_cubic_ang	558.78
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.512423106546855
OPENEYE_Name	1-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-fluoro-phenyl]azetidine-3-carbonitrile
SMILES	C(#N)C1CN(C1)c2cc(ccc2F)Nc3cc(ccn3)Oc4cn(nc4C5CCOCC5)C6CC6
Canonical_SMILES	N#CC1CN(C1)c1cc(ccc1F)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1
InChI	1/C26H27FN6O2/c27-22-4-1-19(11-23(22)32-14-17(13-28)15-32)30-25-12-21(5-8-29-25)35-24-16-33(20-2-3-20)31-26(24)18-6-9-34-10-7-18/h1,4-5,8,11-12,16-18,20H,2-3,6-7,9-10,14-15H2,(H,29,30)/f/h30H
InChI_3D	1S/C26H27FN6O2/c27-22-4-1-19(11-23(22)32-14-17(13-28)15-32)30-25-12-21(5-8-29-25)35-24-16-33(20-2-3-20)31-26(24)18-6-9-34-10-7-18/h1,4-5,8,11-12,16-18,20H,2-3,6-7,9-10,14-15H2,(H,29,30)
AuxInfo	1/1/N:2,16,17,3,4,18,19,7,22,23,5,6,1,20,21,8,24,25,10,26,11,13,9,12,15,14,35,27,28,32,29,31,30,33,34/E:(2,3)(6,7)(9,10)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;;s5;s2d5;s4d6;d8;s3d9;s12;s6;;s16;;;;;s18;s19;s1s20s21;s14s18s19;s16s17;t1;s7d15;d14;s8s26s29;s9s20s21;s10s15;s22s23;s11s12;s13;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s32;/rC:-2.1817,5.4536,0;2.6069,3.4951,0;2.6099,4.5003,0;-.8675,.4975,0;.8719,3.5002,0;.8675,.4975,0;-.8675,1.5027,0;-1.7815,-1.0939,0;.8749,4.5054,0;1.7379,3.0001,0;;-.866,-1.5,0;1.7439,5.0105,0;-.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;-.2499,5.9712,0;-.957,4.7466,0;1.4025,-5.0275,0;-.3149,-5.2736,0;-1.2158,5.7124,0;.3307,-3.6631,0;-3.447,-1.7328,0;-3.1476,5.1948,0;0,2.0104,0;-1.9494,-2.707,0;-2.4525,-1.8374,0;.0089,5.0054,0;1.735,2.0001,0;.6158,-5.6531,0;0,-1,0;1.7468,6.0105,0;3.0388,3.2432,0;3.0444,4.7477,0;-1.3001,.2469,0;.4385,3.2508,0;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;-.3793,6.4542,0;.233,6.1006,0;-.8276,4.2636,0;-1.4399,4.6172,0;1.8773,-4.8708,0;1.6402,-5.4674,0;-.4195,-5.7625,0;-.8146,-5.2565,0;-1.3452,6.1954,0;.5941,-3.2381,0;-3.5852,-2.2133,0;2.1673,1.7489,0;
Duplicates	CHEMBL5199089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199089.sdf