CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194314 (2536917)

Formula C₂₇H₃₂N₆O₃

MW 488.59

InChIKey DOXLNTCBRRSHQO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 73

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 0

XLogP3 0

XLogP 2.48

logP 5.23

PSA 99.25

MR 138.187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.90934

PM7_Total_Energy_ev -5747.62852

PM7_Electronic_Energy_ev -57653.61805

PM7_Dipole_Debye 5.47939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.204

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 475.45

PM7_COSMO_Volue_cubic_ang 603.55

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.204

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 2.5814482029598307

OPENEYE_Name 2-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-1-methyl-indazol-3-yl]propan-2-ol

SMILES c1cc(cc2c1n(nc2C(C)(C)O)C)Nc3cc(ccn3)Oc4cn(nc4C5CCOCC5)C6CC6

Canonical_SMILES Cn1nc(c2c1ccc(c2)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)C(O)(C)C

InChI 1/C27H32N6O3/c1-27(2,34)26-21-14-18(4-7-22(21)32(3)31-26)29-24-15-20(8-11-28-24)36-23-16-33(19-5-6-19)30-25(23)17-9-12-35-13-10-17/h4,7-8,11,14-17,19,34H,5-6,9-10,12-13H2,1-3H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H32N6O3/c1-27(2,34)26-21-14-18(4-7-22(21)32(3)31-26)29-24-15-20(8-11-28-24)36-23-16-33(19-5-6-19)30-25(23)17-9-12-35-13-10-17/h4,7-8,11,14-17,19,34H,5-6,9-10,12-13H2,1-3H3,(H,28,29)

AuxInfo 1/1/N:24,25,26,2,16,17,1,3,18,19,6,20,21,4,5,7,22,10,23,11,8,9,12,15,13,14,27,28,33,29,30,32,31,35,34,36/E:(1,2)(5,6)(9,10)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s1d8;s2d4;s3d5;d7;s12;s8;s5;;s16;;;s18;s19;s13s18s19;s16s17;;;;s14s24s25;s6d15;d13;d14;s7s23s29;s9s26s30;s10s15;s20s21;s27;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s35;/rC:.868,1.5137,0;0,1.0058,0;-3.4744,.99,0;.868,-.4979,0;-2.6004,-.5088,0;-2.6061,1.4963,0;-5.3095,.9778,0;1.736,-.0013,0;1.736,1.0058,0;;-3.4672,-.0101,0;-5.1992,-.0176,0;-6.1114,-.4271,0;2.6938,-.3126,0;-1.732,-.0024,0;-5.8727,2.659,0;-6.7732,3.0939,0;-6.3159,-3.1299,0;-7.3936,-1.7702,0;-7.1036,-3.7543,0;-8.1814,-2.3947,0;-6.4649,-2.141,0;-6.7005,2.0947,0;2.0517,-1.5726,0;3.9538,-.9547,0;3.0029,2.2678,0;3.0028,-1.2637,0;-1.7305,1.0027,0;-6.7876,.3102,0;3.2858,.5022,0;-6.2899,1.1829,0;2.6938,1.3168,0;-.8653,-.5012,0;-8.0403,-3.3899,0;3.3117,-2.2147,0;-4.331,-.5138,0;.868,2.0137,0;-.4337,1.2545,0;-3.9089,1.2374,0;.8677,-.9979,0;-2.5989,-1.0088,0;-2.6097,1.9963,0;-4.9394,1.314,0;-5.5805,3.0648,0;-5.5237,2.301,0;-7.2706,3.1446,0;-6.6371,3.575,0;-5.8417,-2.9711,0;-6.0776,-3.5695,0;-7.7672,-1.4379,0;-7.1308,-1.3449,0;-6.729,-4.0855,0;-7.3639,-4.1812,0;-8.6564,-2.5507,0;-8.4183,-1.9544,0;-5.9651,-2.1545,0;-7.1852,1.972,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;4.1083,-1.4302,0;3.7994,-.4792,0;4.4294,-.8002,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.8646,-1.0012,0;2.9772,-2.5863,0;

Duplicates CHEMBL5194314

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194314.sdf

Formula	C₂₇H₃₂N₆O₃
MW	488.59
InChIKey	DOXLNTCBRRSHQO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	73
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	0
XLogP3	0
XLogP	2.48
logP	5.23
PSA	99.25
MR	138.187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.90934
PM7_Total_Energy_ev	-5747.62852
PM7_Electronic_Energy_ev	-57653.61805
PM7_Dipole_Debye	5.47939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.204
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	475.45
PM7_COSMO_Volue_cubic_ang	603.55
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.204
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	2.5814482029598307
OPENEYE_Name	2-[5-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-1-methyl-indazol-3-yl]propan-2-ol
SMILES	c1cc(cc2c1n(nc2C(C)(C)O)C)Nc3cc(ccn3)Oc4cn(nc4C5CCOCC5)C6CC6
Canonical_SMILES	Cn1nc(c2c1ccc(c2)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)C(O)(C)C
InChI	1/C27H32N6O3/c1-27(2,34)26-21-14-18(4-7-22(21)32(3)31-26)29-24-15-20(8-11-28-24)36-23-16-33(19-5-6-19)30-25(23)17-9-12-35-13-10-17/h4,7-8,11,14-17,19,34H,5-6,9-10,12-13H2,1-3H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H32N6O3/c1-27(2,34)26-21-14-18(4-7-22(21)32(3)31-26)29-24-15-20(8-11-28-24)36-23-16-33(19-5-6-19)30-25(23)17-9-12-35-13-10-17/h4,7-8,11,14-17,19,34H,5-6,9-10,12-13H2,1-3H3,(H,28,29)
AuxInfo	1/1/N:24,25,26,2,16,17,1,3,18,19,6,20,21,4,5,7,22,10,23,11,8,9,12,15,13,14,27,28,33,29,30,32,31,35,34,36/E:(1,2)(5,6)(9,10)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s1d8;s2d4;s3d5;d7;s12;s8;s5;;s16;;;s18;s19;s13s18s19;s16s17;;;;s14s24s25;s6d15;d13;d14;s7s23s29;s9s26s30;s10s15;s20s21;s27;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s35;/rC:.868,1.5137,0;0,1.0058,0;-3.4744,.99,0;.868,-.4979,0;-2.6004,-.5088,0;-2.6061,1.4963,0;-5.3095,.9778,0;1.736,-.0013,0;1.736,1.0058,0;;-3.4672,-.0101,0;-5.1992,-.0176,0;-6.1114,-.4271,0;2.6938,-.3126,0;-1.732,-.0024,0;-5.8727,2.659,0;-6.7732,3.0939,0;-6.3159,-3.1299,0;-7.3936,-1.7702,0;-7.1036,-3.7543,0;-8.1814,-2.3947,0;-6.4649,-2.141,0;-6.7005,2.0947,0;2.0517,-1.5726,0;3.9538,-.9547,0;3.0029,2.2678,0;3.0028,-1.2637,0;-1.7305,1.0027,0;-6.7876,.3102,0;3.2858,.5022,0;-6.2899,1.1829,0;2.6938,1.3168,0;-.8653,-.5012,0;-8.0403,-3.3899,0;3.3117,-2.2147,0;-4.331,-.5138,0;.868,2.0137,0;-.4337,1.2545,0;-3.9089,1.2374,0;.8677,-.9979,0;-2.5989,-1.0088,0;-2.6097,1.9963,0;-4.9394,1.314,0;-5.5805,3.0648,0;-5.5237,2.301,0;-7.2706,3.1446,0;-6.6371,3.575,0;-5.8417,-2.9711,0;-6.0776,-3.5695,0;-7.7672,-1.4379,0;-7.1308,-1.3449,0;-6.729,-4.0855,0;-7.3639,-4.1812,0;-8.6564,-2.5507,0;-8.4183,-1.9544,0;-5.9651,-2.1545,0;-7.1852,1.972,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;4.1083,-1.4302,0;3.7994,-.4792,0;4.4294,-.8002,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-.8646,-1.0012,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5194314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194314.sdf