CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194949 (2537608)

Formula C₂₇H₂₆Cl₂N₆O₃

MW 553.45

InChIKey QFXFIWVYLQMKII-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 6.3204

PSA 104.4

MR 153.611

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.45218

PM7_Total_Energy_ev -6201.1567

PM7_Electronic_Energy_ev -58750.70025

PM7_Dipole_Debye 5.15312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.486

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 511.74

PM7_COSMO_Volue_cubic_ang 628.45

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 7.486

PM7_Energy_Gap_ev 6.342

PM7_Global_Hardness_ev 3.171

PM7_Global_Softness_ev 0.315357931251971

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -0.79275

PM7_Electrophilicity_ev 2.93586013875749

OPENEYE_Name ~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-morpholino-phenyl]prop-2-enamide

SMILES c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CCOCC4)OC(c5c(cncc5Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CCOCC1

InChI 1/C27H26Cl2N6O3/c1-3-25(36)31-24-12-17(35-8-10-37-11-9-35)4-6-23(24)32-27-19-13-18(5-7-22(19)33-34-27)38-16(2)26-20(28)14-30-15-21(26)29/h3-7,12-16H,1,8-11H2,2H3,(H,31,36)(H2,32,33,34)/f/h31-33H

InChI_3D 1S/C27H26Cl2N6O3/c1-3-25(36)31-24-12-17(35-8-10-37-11-9-35)4-6-23(24)32-27-19-13-18(5-7-22(19)33-34-27)38-16(2)26-20(28)14-30-15-21(26)29/h3-7,12-16H,1,8-11H2,2H3,(H,31,36)(H2,32,33,34)/t16-/m1/s1

AuxInfo 1/1/N:19,26,20,2,4,3,1,22,23,24,25,6,5,7,8,27,12,15,9,16,17,11,13,14,21,10,18,37,38,28,33,32,30,29,31,34,35,36/E:(8,9)(10,11)(14,15)(20,21)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;s10s26;s7d8;d18;s11s29;s12s22s23;s13s18;s14s21;d21;s24s25;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s30;s32;s33;/rC:.868,1.5137,0;6.3631,-1.0866,0;5.385,-.8786,0;0,1.0058,0;.868,-.4979,0;6.0072,-2.7848,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;6.6777,-2.0358,0;4.7145,-1.6276,0;5.0223,-2.5845,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;7.9671,-3.1901,0;8.3205,-1.4915,0;8.9513,-3.3948,0;9.3046,-1.6962,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;9.625,-2.6489,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;6.6966,-.714,0;5.2298,-.4033,0;-.4337,1.2545,0;.8677,-.9979,0;6.1645,-3.2594,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;7.4722,-3.2609,0;7.9514,-3.6899,0;8.5053,-1.0269,0;7.8948,-1.2292,0;8.7651,-3.8589,0;9.3754,-3.6596,0;9.7991,-1.6225,0;9.3189,-1.1964,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;

Duplicates CHEMBL5194949

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194949.sdf

Formula	C₂₇H₂₆Cl₂N₆O₃
MW	553.45
InChIKey	QFXFIWVYLQMKII-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	6.3204
PSA	104.4
MR	153.611
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.45218
PM7_Total_Energy_ev	-6201.1567
PM7_Electronic_Energy_ev	-58750.70025
PM7_Dipole_Debye	5.15312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.486
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	511.74
PM7_COSMO_Volue_cubic_ang	628.45
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	7.486
PM7_Energy_Gap_ev	6.342
PM7_Global_Hardness_ev	3.171
PM7_Global_Softness_ev	0.315357931251971
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-0.79275
PM7_Electrophilicity_ev	2.93586013875749
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-morpholino-phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CCOCC4)OC(c5c(cncc5Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CCOCC1
InChI	1/C27H26Cl2N6O3/c1-3-25(36)31-24-12-17(35-8-10-37-11-9-35)4-6-23(24)32-27-19-13-18(5-7-22(19)33-34-27)38-16(2)26-20(28)14-30-15-21(26)29/h3-7,12-16H,1,8-11H2,2H3,(H,31,36)(H2,32,33,34)/f/h31-33H
InChI_3D	1S/C27H26Cl2N6O3/c1-3-25(36)31-24-12-17(35-8-10-37-11-9-35)4-6-23(24)32-27-19-13-18(5-7-22(19)33-34-27)38-16(2)26-20(28)14-30-15-21(26)29/h3-7,12-16H,1,8-11H2,2H3,(H,31,36)(H2,32,33,34)/t16-/m1/s1
AuxInfo	1/1/N:19,26,20,2,4,3,1,22,23,24,25,6,5,7,8,27,12,15,9,16,17,11,13,14,21,10,18,37,38,28,33,32,30,29,31,34,35,36/E:(8,9)(10,11)(14,15)(20,21)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;s10s26;s7d8;d18;s11s29;s12s22s23;s13s18;s14s21;d21;s24s25;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s30;s32;s33;/rC:.868,1.5137,0;6.3631,-1.0866,0;5.385,-.8786,0;0,1.0058,0;.868,-.4979,0;6.0072,-2.7848,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;6.6777,-2.0358,0;4.7145,-1.6276,0;5.0223,-2.5845,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;7.9671,-3.1901,0;8.3205,-1.4915,0;8.9513,-3.3948,0;9.3046,-1.6962,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;9.625,-2.6489,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;6.6966,-.714,0;5.2298,-.4033,0;-.4337,1.2545,0;.8677,-.9979,0;6.1645,-3.2594,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;7.4722,-3.2609,0;7.9514,-3.6899,0;8.5053,-1.0269,0;7.8948,-1.2292,0;8.7651,-3.8589,0;9.3754,-3.6596,0;9.7991,-1.6225,0;9.3189,-1.1964,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;
Duplicates	CHEMBL5194949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194949.sdf