CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198766 (2541695)

Formula C₂₇H₂₅Cl₂FN₆O₃

MW 571.44

InChIKey OXPNJQWNDFZGFG-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

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 4.19

logP 6.4595

PSA 104.4

MR 153.569

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.82991

PM7_Total_Energy_ev -6652.80476

PM7_Electronic_Energy_ev -62101.9541

PM7_Dipole_Debye 4.66146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.586

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 517.61

PM7_COSMO_Volue_cubic_ang 634.58

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 7.586

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 2.9091738242097147

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

SMILES c1cc(cc2c1[nH]nc2Nc3c(cc(cc3F)N4CCOCC4)NC(=O)C=C)OC(c5c(cncc5Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(cc(c1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)F)N1CCOCC1

InChI 1/C27H25Cl2FN6O3/c1-3-24(37)32-23-11-16(36-6-8-38-9-7-36)10-21(30)26(23)33-27-18-12-17(4-5-22(18)34-35-27)39-15(2)25-19(28)13-31-14-20(25)29/h3-5,10-15H,1,6-9H2,2H3,(H,32,37)(H2,33,34,35)/f/h32-34H

InChI_3D 1S/C27H25Cl2FN6O3/c1-3-24(37)32-23-11-16(36-6-8-38-9-7-36)10-21(30)26(23)33-27-18-12-17(4-5-22(18)34-35-27)39-15(2)25-19(28)13-31-14-20(25)29/h3-5,10-15H,1,6-9H2,2H3,(H,32,37)(H2,33,34,35)/t15-/m1/s1

AuxInfo 1/1/N:19,26,20,2,1,22,23,24,25,5,4,3,6,7,27,11,14,8,16,17,15,10,12,21,9,13,18,38,39,37,28,33,32,30,29,31,34,35,36/E:(6,7)(8,9)(13,14)(19,20)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;;s1d8;d4s5;s4;d12;s2d3;d5s13;d6s9;s7d9;s8;;d19;s20;;;s22;s23;;s9s26;s6d7;d18;s10s29;s11s22s23;s13s18;s12s21;d21;s24s25;s14s27;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s30;s32;s33;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;5.2668,-2.6366,0;5.6326,-.9404,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;5.9403,-1.8974,0;4.2887,-2.4286,0;3.9809,-1.4716,0;;4.6513,-.7227,0;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;2.2778,-4.6549,0;3.2556,-4.8643,0;3.9259,-4.1222,0;7.2196,-3.063,0;7.5879,-1.3675,0;8.2019,-3.2763,0;8.5702,-1.5809,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;6.9176,-2.1096,0;3.0028,-1.2637,0;3.6184,-3.1707,0;4.9038,-4.3316,0;8.8821,-2.5364,0;-.8653,-.5012,0;4.3451,.2293,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.4199,-3.1126,0;5.9694,-.5709,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;2.124,-4.1791,0;1.9427,-5.0259,0;3.4094,-5.3401,0;6.724,-3.1294,0;7.1994,-3.5626,0;7.7768,-.9046,0;7.1645,-1.1015,0;8.0116,-3.7387,0;8.6237,-3.5448,0;9.0653,-1.5115,0;8.5888,-1.0812,0;-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;3.1295,-3.066,0;

Duplicates CHEMBL5198766

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198766.sdf

Formula	C₂₇H₂₅Cl₂FN₆O₃
MW	571.44
InChIKey	OXPNJQWNDFZGFG-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
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	4.19
logP	6.4595
PSA	104.4
MR	153.569
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.82991
PM7_Total_Energy_ev	-6652.80476
PM7_Electronic_Energy_ev	-62101.9541
PM7_Dipole_Debye	4.66146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.586
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	517.61
PM7_COSMO_Volue_cubic_ang	634.58
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	7.586
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	2.9091738242097147
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoro-5-morpholino-phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3c(cc(cc3F)N4CCOCC4)NC(=O)C=C)OC(c5c(cncc5Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(cc(c1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)F)N1CCOCC1
InChI	1/C27H25Cl2FN6O3/c1-3-24(37)32-23-11-16(36-6-8-38-9-7-36)10-21(30)26(23)33-27-18-12-17(4-5-22(18)34-35-27)39-15(2)25-19(28)13-31-14-20(25)29/h3-5,10-15H,1,6-9H2,2H3,(H,32,37)(H2,33,34,35)/f/h32-34H
InChI_3D	1S/C27H25Cl2FN6O3/c1-3-24(37)32-23-11-16(36-6-8-38-9-7-36)10-21(30)26(23)33-27-18-12-17(4-5-22(18)34-35-27)39-15(2)25-19(28)13-31-14-20(25)29/h3-5,10-15H,1,6-9H2,2H3,(H,32,37)(H2,33,34,35)/t15-/m1/s1
AuxInfo	1/1/N:19,26,20,2,1,22,23,24,25,5,4,3,6,7,27,11,14,8,16,17,15,10,12,21,9,13,18,38,39,37,28,33,32,30,29,31,34,35,36/E:(6,7)(8,9)(13,14)(19,20)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;;s1d8;d4s5;s4;d12;s2d3;d5s13;d6s9;s7d9;s8;;d19;s20;;;s22;s23;;s9s26;s6d7;d18;s10s29;s11s22s23;s13s18;s12s21;d21;s24s25;s14s27;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s30;s32;s33;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;5.2668,-2.6366,0;5.6326,-.9404,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;5.9403,-1.8974,0;4.2887,-2.4286,0;3.9809,-1.4716,0;;4.6513,-.7227,0;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;2.2778,-4.6549,0;3.2556,-4.8643,0;3.9259,-4.1222,0;7.2196,-3.063,0;7.5879,-1.3675,0;8.2019,-3.2763,0;8.5702,-1.5809,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;6.9176,-2.1096,0;3.0028,-1.2637,0;3.6184,-3.1707,0;4.9038,-4.3316,0;8.8821,-2.5364,0;-.8653,-.5012,0;4.3451,.2293,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.4199,-3.1126,0;5.9694,-.5709,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;2.124,-4.1791,0;1.9427,-5.0259,0;3.4094,-5.3401,0;6.724,-3.1294,0;7.1994,-3.5626,0;7.7768,-.9046,0;7.1645,-1.1015,0;8.0116,-3.7387,0;8.6237,-3.5448,0;9.0653,-1.5115,0;8.5888,-1.0812,0;-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;3.1295,-3.066,0;
Duplicates	CHEMBL5198766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198766.sdf