CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189310 (2531375)

Formula C₂₃H₁₉Cl₂N₅O₂

MW 468.34

InChIKey ZBPLMNKLJHKRJP-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 6.4188

PSA 91.93

MR 127.884

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.25359

PM7_Total_Energy_ev -5134.25425

PM7_Electronic_Energy_ev -44681.41981

PM7_Dipole_Debye 5.81664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 432.32

PM7_COSMO_Volue_cubic_ang 522.15

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 6.709

PM7_Global_Hardness_ev 3.3545

PM7_Global_Softness_ev 0.2981070204203309

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.838625

PM7_Electrophilicity_ev 3.055337047249963

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

SMILES c1ccc(c(c1)Nc2c3cc(ccc3[nH]n2)OC(c4c(cncc4Cl)Cl)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C

InChI 1/C23H19Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3-13H,1H2,2H3,(H,27,31)(H2,28,29,30)/f/h27-29H

InChI_3D 1S/C23H19Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3-13H,1H2,2H3,(H,27,31)(H2,28,29,30)/t13-/m1/s1

AuxInfo 1/1/N:19,22,20,2,1,5,4,6,3,7,8,9,23,15,10,16,17,12,14,13,21,11,18,31,32,24,28,27,26,25,29,30/E:(11,12)(16,17)(24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;s7;;s3d10;d4;d5s13;s6d7;d8s11;s9d11;s10;;d19;s20;;s11s22;s8d9;d18;s12s25;s13s18;s14s21;d21;s15s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s22;s23;s26;s27;s28;/rC:6.3631,-1.0866,0;6.6777,-2.0358,0;.868,1.5137,0;5.385,-.8786,0;6.0072,-2.7848,0;0,1.0058,0;.868,-.4979,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;4.7145,-1.6276,0;5.0222,-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;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;6.6966,-.714,0;7.1672,-2.1377,0;.868,2.0137,0;5.2298,-.4033,0;6.1645,-3.2594,0;-.4337,1.2545,0;.8677,-.9979,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;-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 CHEMBL5189310

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189310.sdf

Formula	C₂₃H₁₉Cl₂N₅O₂
MW	468.34
InChIKey	ZBPLMNKLJHKRJP-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	6.4188
PSA	91.93
MR	127.884
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.25359
PM7_Total_Energy_ev	-5134.25425
PM7_Electronic_Energy_ev	-44681.41981
PM7_Dipole_Debye	5.81664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	432.32
PM7_COSMO_Volue_cubic_ang	522.15
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	6.709
PM7_Global_Hardness_ev	3.3545
PM7_Global_Softness_ev	0.2981070204203309
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.838625
PM7_Electrophilicity_ev	3.055337047249963
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Nc2c3cc(ccc3[nH]n2)OC(c4c(cncc4Cl)Cl)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C
InChI	1/C23H19Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3-13H,1H2,2H3,(H,27,31)(H2,28,29,30)/f/h27-29H
InChI_3D	1S/C23H19Cl2N5O2/c1-3-21(31)27-19-6-4-5-7-20(19)28-23-15-10-14(8-9-18(15)29-30-23)32-13(2)22-16(24)11-26-12-17(22)25/h3-13H,1H2,2H3,(H,27,31)(H2,28,29,30)/t13-/m1/s1
AuxInfo	1/1/N:19,22,20,2,1,5,4,6,3,7,8,9,23,15,10,16,17,12,14,13,21,11,18,31,32,24,28,27,26,25,29,30/E:(11,12)(16,17)(24,25)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;s7;;s3d10;d4;d5s13;s6d7;d8s11;s9d11;s10;;d19;s20;;s11s22;s8d9;d18;s12s25;s13s18;s14s21;d21;s15s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s22;s22;s22;s23;s26;s27;s28;/rC:6.3631,-1.0866,0;6.6777,-2.0358,0;.868,1.5137,0;5.385,-.8786,0;6.0072,-2.7848,0;0,1.0058,0;.868,-.4979,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;4.7145,-1.6276,0;5.0222,-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;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;6.6966,-.714,0;7.1672,-2.1377,0;.868,2.0137,0;5.2298,-.4033,0;6.1645,-3.2594,0;-.4337,1.2545,0;.8677,-.9979,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;3.9784,-6.3475,0;4.8012,-6.0775,0;3.5107,-4.9223,0;-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	CHEMBL5189310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189310.sdf