CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197977_p0 (2540879)

Formula C₂₈H₂₉Cl₂N₇O₂

MW 566.49

InChIKey AIDRTMBYXKHLKS-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

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 4.31

logP 6.1735

PSA 98.41

MR 164.144

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.93523

PM7_Total_Energy_ev -6255.38785

PM7_Electronic_Energy_ev -60991.19617

PM7_Dipole_Debye 3.78638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.433

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 533.03

PM7_COSMO_Volue_cubic_ang 654.41

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 7.433

PM7_Energy_Gap_ev 6.313

PM7_Global_Hardness_ev 3.1565

PM7_Global_Softness_ev 0.3168065895770632

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -0.789125

PM7_Electrophilicity_ev 2.896951092982734

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

SMILES c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CCN(CC4)C)OC(c5c(cncc5Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CCN(CC1)C

InChI 1/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/f/h32-34H

InChI_3D 1S/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/t17-/m1/s1

AuxInfo 1/1/N:19,26,27,20,2,4,3,1,24,25,22,23,6,5,7,8,28,12,15,9,16,17,11,13,14,21,10,18,38,39,29,35,34,31,30,33,32,36,37/E:(9,10)(11,12)(15,16)(21,22)(29,30)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;;s10s26;s7d8;d18;s11s30;s12s22s23;s24s25s27;s13s18;s14s21;d21;s15s28;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;s27;s27;s28;s31;s34;s35;/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;7.9672,-3.19,0;8.3205,-1.4916,0;8.9513,-3.3947,0;9.3046,-1.6963,0;-.8625,-2.5012,0;10.6038,-2.8525,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;9.6248,-2.6489,0;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;.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;7.4723,-3.2609,0;7.9515,-3.6898,0;8.5054,-1.027,0;7.8949,-1.2293,0;8.7651,-3.8588,0;9.3754,-3.6595,0;9.7991,-1.6226,0;9.3189,-1.1965,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;10.502,-3.342,0;10.7057,-2.363,0;11.0934,-2.9543,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;

Duplicates CHEMBL5197977_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p0.sdf

Formula	C₂₈H₂₉Cl₂N₇O₂
MW	566.49
InChIKey	AIDRTMBYXKHLKS-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
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	4.31
logP	6.1735
PSA	98.41
MR	164.144
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.93523
PM7_Total_Energy_ev	-6255.38785
PM7_Electronic_Energy_ev	-60991.19617
PM7_Dipole_Debye	3.78638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.433
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	533.03
PM7_COSMO_Volue_cubic_ang	654.41
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	7.433
PM7_Energy_Gap_ev	6.313
PM7_Global_Hardness_ev	3.1565
PM7_Global_Softness_ev	0.3168065895770632
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-0.789125
PM7_Electrophilicity_ev	2.896951092982734
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CCN(CC4)C)OC(c5c(cncc5Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CCN(CC1)C
InChI	1/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/f/h32-34H
InChI_3D	1S/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/t17-/m1/s1
AuxInfo	1/1/N:19,26,27,20,2,4,3,1,24,25,22,23,6,5,7,8,28,12,15,9,16,17,11,13,14,21,10,18,38,39,29,35,34,31,30,33,32,36,37/E:(9,10)(11,12)(15,16)(21,22)(29,30)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;;s10s26;s7d8;d18;s11s30;s12s22s23;s24s25s27;s13s18;s14s21;d21;s15s28;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;s27;s27;s28;s31;s34;s35;/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;7.9672,-3.19,0;8.3205,-1.4916,0;8.9513,-3.3947,0;9.3046,-1.6963,0;-.8625,-2.5012,0;10.6038,-2.8525,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;9.6248,-2.6489,0;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;.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;7.4723,-3.2609,0;7.9515,-3.6898,0;8.5054,-1.027,0;7.8949,-1.2293,0;8.7651,-3.8588,0;9.3754,-3.6595,0;9.7991,-1.6226,0;9.3189,-1.1965,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;10.502,-3.342,0;10.7057,-2.363,0;11.0934,-2.9543,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;
Duplicates	CHEMBL5197977_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p0.sdf