CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187371_p0 (2529277)

Formula C₂₅H₂₈N₆O₃

MW 460.53

InChIKey QJSDPLBJLHJTJP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 3.37

logP 4.0673

PSA 95.57

MR 128.366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.78496

PM7_Total_Energy_ev -5449.0879

PM7_Electronic_Energy_ev -50928.18083

PM7_Dipole_Debye 5.78137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 463.09

PM7_COSMO_Volue_cubic_ang 554.56

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.9754676337886954

OPENEYE_Name 3-[7-(1-isopropylpyrazol-4-yl)-6-[(3~{S})-tetrahydrofuran-3-yl]oxy-imidazo[1,2-b]pyridazin-3-yl]-~{N},5-dimethyl-benzamide

SMILES c1c(cc(cc1C(=O)NC)C)c2cnc3n2nc(c(c3)c4cnn(c4)C(C)C)OC5CCOC5

Canonical_SMILES CNC(=O)c1cc(C)cc(c1)c1cnc2n1nc(O[C@H]1CCOC1)c(c2)c1cnn(c1)C(C)C

InChI 1/C25H28N6O3/c1-15(2)30-13-19(11-28-30)21-10-23-27-12-22(17-7-16(3)8-18(9-17)24(32)26-4)31(23)29-25(21)34-20-5-6-33-14-20/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,32)/f/h26H

InChI_3D 1S/C25H28N6O3/c1-15(2)30-13-19(11-28-30)21-10-23-27-12-22(17-7-16(3)8-18(9-17)24(32)26-4)31(23)29-25(21)34-20-5-6-33-14-20/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,32)/t20-/m0/s1

AuxInfo 1/1/N:22,23,21,24,17,18,2,3,1,13,4,5,6,19,25,10,7,9,8,20,14,11,12,16,15,31,26,27,28,29,30,32,33,34/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s4d6;s1d3;d2s3;d5s7;;s12;s8d13;s14;s9;;s17;;s17s19;s10;;;;s22s23;s5d12;d4;d15;s6s25s27;s11s12s28;s16s24;d16;s18s19;s15s20;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s31;/rC:2.3347,-3.0136,0;3.9857,-2.4799,0;3.6224,-4.1765,0;-1.7803,.0893,0;3.2858,-.5036,0;-.9764,1.493,0;3.0028,-2.2695,0;-.8675,.4975,0;2.6395,-3.966,0;4.3005,-3.4345,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.9682,-4.7072,0;-.6517,-4.236,0;-1.5175,-4.7363,0;-1.859,-3.1529,0;-.8629,-3.257,0;5.2783,-3.6439,0;-1.4533,3.0212,0;-3.2781,2.2026,0;1.6031,-6.4003,0;-2.3657,2.6119,0;2.6938,.311,0;-2.4554,.8276,0;.868,-1.5037,0;-1.9564,1.6995,0;1.736,-1.0071,0;2.2744,-5.6591,0;.9906,-4.4964,0;-2.2652,-4.0717,0;-.8653,-1.507,0;1.8457,-2.9089,0;4.3197,-2.1079,0;3.7748,-4.6527,0;-1.882,-.4002,0;3.7858,-.5036,0;-.6058,1.8287,0;.868,1.0079,0;-.1765,-4.0805,0;-.4478,-4.6925,0;-1.2226,-5.1401,0;-1.8876,-5.0725,0;-2.3348,-2.9993,0;-1.7557,-2.6637,0;-.3657,-3.2037,0;5.383,-3.155,0;5.1736,-4.1328,0;5.7673,-3.7486,0;-1.658,3.4774,0;-1.2487,2.565,0;-.9971,3.2259,0;-3.4828,2.6588,0;-3.7343,1.9979,0;-3.0735,1.7464,0;1.9736,-6.736,0;1.2325,-6.0647,0;1.2674,-6.7709,0;-2.5704,3.0681,0;2.7632,-5.7645,0;

Duplicates CHEMBL5187371_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187371_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187371_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187371_p0.sdf

Formula	C₂₅H₂₈N₆O₃
MW	460.53
InChIKey	QJSDPLBJLHJTJP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	3.37
logP	4.0673
PSA	95.57
MR	128.366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.78496
PM7_Total_Energy_ev	-5449.0879
PM7_Electronic_Energy_ev	-50928.18083
PM7_Dipole_Debye	5.78137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	463.09
PM7_COSMO_Volue_cubic_ang	554.56
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.9754676337886954
OPENEYE_Name	3-[7-(1-isopropylpyrazol-4-yl)-6-[(3~{S})-tetrahydrofuran-3-yl]oxy-imidazo[1,2-b]pyridazin-3-yl]-~{N},5-dimethyl-benzamide
SMILES	c1c(cc(cc1C(=O)NC)C)c2cnc3n2nc(c(c3)c4cnn(c4)C(C)C)OC5CCOC5
Canonical_SMILES	CNC(=O)c1cc(C)cc(c1)c1cnc2n1nc(O[C@H]1CCOC1)c(c2)c1cnn(c1)C(C)C
InChI	1/C25H28N6O3/c1-15(2)30-13-19(11-28-30)21-10-23-27-12-22(17-7-16(3)8-18(9-17)24(32)26-4)31(23)29-25(21)34-20-5-6-33-14-20/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,32)/f/h26H
InChI_3D	1S/C25H28N6O3/c1-15(2)30-13-19(11-28-30)21-10-23-27-12-22(17-7-16(3)8-18(9-17)24(32)26-4)31(23)29-25(21)34-20-5-6-33-14-20/h7-13,15,20H,5-6,14H2,1-4H3,(H,26,32)/t20-/m0/s1
AuxInfo	1/1/N:22,23,21,24,17,18,2,3,1,13,4,5,6,19,25,10,7,9,8,20,14,11,12,16,15,31,26,27,28,29,30,32,33,34/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;s4d6;s1d3;d2s3;d5s7;;s12;s8d13;s14;s9;;s17;;s17s19;s10;;;;s22s23;s5d12;d4;d15;s6s25s27;s11s12s28;s16s24;d16;s18s19;s15s20;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s31;/rC:2.3347,-3.0136,0;3.9857,-2.4799,0;3.6224,-4.1765,0;-1.7803,.0893,0;3.2858,-.5036,0;-.9764,1.493,0;3.0028,-2.2695,0;-.8675,.4975,0;2.6395,-3.966,0;4.3005,-3.4345,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.9682,-4.7072,0;-.6517,-4.236,0;-1.5175,-4.7363,0;-1.859,-3.1529,0;-.8629,-3.257,0;5.2783,-3.6439,0;-1.4533,3.0212,0;-3.2781,2.2026,0;1.6031,-6.4003,0;-2.3657,2.6119,0;2.6938,.311,0;-2.4554,.8276,0;.868,-1.5037,0;-1.9564,1.6995,0;1.736,-1.0071,0;2.2744,-5.6591,0;.9906,-4.4964,0;-2.2652,-4.0717,0;-.8653,-1.507,0;1.8457,-2.9089,0;4.3197,-2.1079,0;3.7748,-4.6527,0;-1.882,-.4002,0;3.7858,-.5036,0;-.6058,1.8287,0;.868,1.0079,0;-.1765,-4.0805,0;-.4478,-4.6925,0;-1.2226,-5.1401,0;-1.8876,-5.0725,0;-2.3348,-2.9993,0;-1.7557,-2.6637,0;-.3657,-3.2037,0;5.383,-3.155,0;5.1736,-4.1328,0;5.7673,-3.7486,0;-1.658,3.4774,0;-1.2487,2.565,0;-.9971,3.2259,0;-3.4828,2.6588,0;-3.7343,1.9979,0;-3.0735,1.7464,0;1.9736,-6.736,0;1.2325,-6.0647,0;1.2674,-6.7709,0;-2.5704,3.0681,0;2.7632,-5.7645,0;
Duplicates	CHEMBL5187371_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187371_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187371_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187371_p0.sdf