CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199037 (2541983)

Formula C₂₅H₂₇N₇O₂

MW 457.53

InChIKey OIZAIAWNRVIIHY-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 4.53568

PSA 101.12

MR 130.195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.05522

PM7_Total_Energy_ev -5324.0734

PM7_Electronic_Energy_ev -47318.9412

PM7_Dipole_Debye 3.13088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 485.94

PM7_COSMO_Volue_cubic_ang 548.36

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.602834991964396

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

SMILES C(#N)C1CN(C1)c2cc(ccn2)Nc3cc(ccn3)Oc4cn(nc4C5CCOCC5)C6CC6

Canonical_SMILES N#CC1CN(C1)c1nccc(c1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1

InChI 1/C25H27N7O2/c26-13-17-14-31(15-17)24-11-19(3-7-28-24)29-23-12-21(4-8-27-23)34-22-16-32(20-1-2-20)30-25(22)18-5-9-33-10-6-18/h3-4,7-8,11-12,16-18,20H,1-2,5-6,9-10,14-15H2,(H,27,28,29)/f/h29H

InChI_3D 1S/C25H27N7O2/c26-13-17-14-31(15-17)24-11-19(3-7-28-24)29-23-12-21(4-8-27-23)34-22-16-32(20-1-2-20)30-25(22)18-5-9-33-10-6-18/h3-4,7-8,11-12,16-18,20H,1-2,5-6,9-10,14-15H2,(H,27,28,29)

AuxInfo 1/1/N:15,16,2,3,17,18,6,7,21,22,4,5,1,19,20,8,23,24,9,25,10,11,14,13,12,26,28,27,32,29,31,30,33,34/E:(1,2)(5,6)(9,10)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d3;;s2d4;s3d5;d8;s11;s4;s5;;s15;;;;;s17;s18;s1s19s20;s12s17s18;s15s16;t1;s6d13;s7d14;d12;s8s25s29;s13s19s20;s9s14;s21s22;s10s11;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s32;/rC:3.2234,3.6687,0;-.8675,.4975,0;-2.5981,-2.5103,0;.8675,.4975,0;-.8631,-2.5052,0;-.8675,1.5027,0;-2.601,-1.5051,0;-3.5073,-4.1044,0;;-1.7291,-3.0053,0;-2.5907,-4.5078,0;-2.6936,-5.5024,0;.8675,1.5027,0;-.866,-1.5,0;-5.2444,-3.749,0;-6.0721,-4.3103,0;-.4572,-7.034,0;-2.174,-7.2852,0;2.7001,1.7385,0;1.9966,2.9652,0;-.3117,-8.0286,0;-2.0284,-8.2798,0;2.9617,2.7036,0;-1.3876,-6.6673,0;-5.1709,-4.7482,0;3.4851,4.6339,0;0,2.0104,0;-1.735,-.9949,0;-3.6705,-5.718,0;-4.1761,-4.8499,0;1.735,2.0001,0;0,-1,0;-1.0966,-8.6565,0;-1.7261,-4.0052,0;-1.3001,.2469,0;-3.03,-2.7622,0;1.3001,.2469,0;-.4297,-2.7545,0;-1.3012,1.7514,0;-3.0355,-1.2577,0;-3.6128,-3.6156,0;-5.4491,-3.2929,0;-4.7597,-3.6265,0;-6.3652,-4.7153,0;-6.4202,-3.9514,0;-.357,-6.5441,0;.0426,-7.0481,0;-2.6488,-7.4419,0;-2.4103,-6.8446,0;3.1826,1.6077,0;2.5692,1.2559,0;1.5141,3.0961,0;2.1275,3.4478,0;.1626,-7.8705,0;-.0728,-8.4678,0;-2.1316,-8.769,0;-2.5282,-8.2642,0;3.4443,2.5727,0;-1.1255,-6.2415,0;-5.3077,-5.2292,0;.433,-1.25,0;

Duplicates CHEMBL5199037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199037.sdf

Formula	C₂₅H₂₇N₇O₂
MW	457.53
InChIKey	OIZAIAWNRVIIHY-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	4.53568
PSA	101.12
MR	130.195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.05522
PM7_Total_Energy_ev	-5324.0734
PM7_Electronic_Energy_ev	-47318.9412
PM7_Dipole_Debye	3.13088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	485.94
PM7_COSMO_Volue_cubic_ang	548.36
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.602834991964396
OPENEYE_Name	1-[4-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-pyridyl]azetidine-3-carbonitrile
SMILES	C(#N)C1CN(C1)c2cc(ccn2)Nc3cc(ccn3)Oc4cn(nc4C5CCOCC5)C6CC6
Canonical_SMILES	N#CC1CN(C1)c1nccc(c1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1
InChI	1/C25H27N7O2/c26-13-17-14-31(15-17)24-11-19(3-7-28-24)29-23-12-21(4-8-27-23)34-22-16-32(20-1-2-20)30-25(22)18-5-9-33-10-6-18/h3-4,7-8,11-12,16-18,20H,1-2,5-6,9-10,14-15H2,(H,27,28,29)/f/h29H
InChI_3D	1S/C25H27N7O2/c26-13-17-14-31(15-17)24-11-19(3-7-28-24)29-23-12-21(4-8-27-23)34-22-16-32(20-1-2-20)30-25(22)18-5-9-33-10-6-18/h3-4,7-8,11-12,16-18,20H,1-2,5-6,9-10,14-15H2,(H,27,28,29)
AuxInfo	1/1/N:15,16,2,3,17,18,6,7,21,22,4,5,1,19,20,8,23,24,9,25,10,11,14,13,12,26,28,27,32,29,31,30,33,34/E:(1,2)(5,6)(9,10)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d3;;s2d4;s3d5;d8;s11;s4;s5;;s15;;;;;s17;s18;s1s19s20;s12s17s18;s15s16;t1;s6d13;s7d14;d12;s8s25s29;s13s19s20;s9s14;s21s22;s10s11;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s32;/rC:3.2234,3.6687,0;-.8675,.4975,0;-2.5981,-2.5103,0;.8675,.4975,0;-.8631,-2.5052,0;-.8675,1.5027,0;-2.601,-1.5051,0;-3.5073,-4.1044,0;;-1.7291,-3.0053,0;-2.5907,-4.5078,0;-2.6936,-5.5024,0;.8675,1.5027,0;-.866,-1.5,0;-5.2444,-3.749,0;-6.0721,-4.3103,0;-.4572,-7.034,0;-2.174,-7.2852,0;2.7001,1.7385,0;1.9966,2.9652,0;-.3117,-8.0286,0;-2.0284,-8.2798,0;2.9617,2.7036,0;-1.3876,-6.6673,0;-5.1709,-4.7482,0;3.4851,4.6339,0;0,2.0104,0;-1.735,-.9949,0;-3.6705,-5.718,0;-4.1761,-4.8499,0;1.735,2.0001,0;0,-1,0;-1.0966,-8.6565,0;-1.7261,-4.0052,0;-1.3001,.2469,0;-3.03,-2.7622,0;1.3001,.2469,0;-.4297,-2.7545,0;-1.3012,1.7514,0;-3.0355,-1.2577,0;-3.6128,-3.6156,0;-5.4491,-3.2929,0;-4.7597,-3.6265,0;-6.3652,-4.7153,0;-6.4202,-3.9514,0;-.357,-6.5441,0;.0426,-7.0481,0;-2.6488,-7.4419,0;-2.4103,-6.8446,0;3.1826,1.6077,0;2.5692,1.2559,0;1.5141,3.0961,0;2.1275,3.4478,0;.1626,-7.8705,0;-.0728,-8.4678,0;-2.1316,-8.769,0;-2.5282,-8.2642,0;3.4443,2.5727,0;-1.1255,-6.2415,0;-5.3077,-5.2292,0;.433,-1.25,0;
Duplicates	CHEMBL5199037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199037.sdf