CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194417 (2537027)

Formula C₂₅H₂₀Cl₂N₄O₄

MW 511.36

InChIKey LCXFTIUZOBDGCF-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.99

logP 6.132

PSA 105.34

MR 137.162

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.99886

PM7_Total_Energy_ev -5798.01168

PM7_Electronic_Energy_ev -49076.96199

PM7_Dipole_Debye 5.96132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 482.28

PM7_COSMO_Volue_cubic_ang 556.31

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 2.921608625336927

OPENEYE_Name ~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-benzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide

SMILES c1ccc(c(c1)Nc2ccc3c(c[nH]c3n2)C(=O)c4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C25H20Cl2N4O4/c1-4-20(32)30-16-8-6-5-7-15(16)29-19-10-9-13-14(12-28-25(13)31-19)24(33)21-22(26)17(34-2)11-18(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,32)(H2,28,29,31)/f/h28-30H

InChI_3D 1S/C25H20Cl2N4O4/c1-4-20(32)30-16-8-6-5-7-15(16)29-19-10-9-13-14(12-28-25(13)31-19)24(33)21-22(26)17(34-2)11-18(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,32)(H2,28,29,31)

AuxInfo 1/1/N:20,24,25,21,1,2,4,5,3,6,7,8,9,10,12,13,14,15,19,23,11,16,17,22,18,34,35,27,28,29,26,31,30,32,33/E:(2,3)(17,18)(22,23)(26,27)(34,35)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d8s9;;d4;d5s12;d7;s7;d11s14;s11d15;d9;s6;;d20;s10s11;s21;;;s18d19;s8s18;s12s19;s13s23;d22;d23;s14s24;s15s25;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s24;s24;s24;s25;s25;s25;s27;s28;s29;/rC:.0102,-4.0058,0;-.8522,-4.5121,0;.868,.5079,0;.0088,-3.0058,0;-1.7249,-4.0133,0;;.7154,4.76,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;2.0637,3.2759,0;-.8639,-2.507,0;-1.7352,-3.0082,0;.4119,3.8072,0;1.698,4.9719,0;1.0811,3.064,0;2.3772,4.2309,0;1.736,-1.0071,0;0,-1.0058,0;-5.1992,-3.0233,0;-4.3354,-2.5196,0;3.2346,1.9753,0;-3.4672,-3.0158,0;-1.2369,4.3376,0;1.328,6.664,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.6034,-2.512,0;4.2128,2.1832,0;-3.4629,-4.0158,0;-.5656,3.5964,0;2.0015,5.9248,0;.7735,2.1125,0;3.3547,4.4417,0;.4443,-4.254,0;-.8493,-5.0121,0;.868,1.0079,0;.4411,-2.7546,0;-2.156,-4.2665,0;-.4337,.2487,0;.3792,5.1301,0;3.7858,-.5036,0;-5.6333,-2.7752,0;-5.1971,-3.5233,0;-4.3376,-2.0196,0;-.8663,4.6732,0;-1.6075,4.002,0;-1.5726,4.7082,0;.9584,6.3272,0;1.6976,7.0007,0;.9912,7.0336,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;

Duplicates CHEMBL5194417

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194417.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194417.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194417.sdf

Formula	C₂₅H₂₀Cl₂N₄O₄
MW	511.36
InChIKey	LCXFTIUZOBDGCF-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.99
logP	6.132
PSA	105.34
MR	137.162
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.99886
PM7_Total_Energy_ev	-5798.01168
PM7_Electronic_Energy_ev	-49076.96199
PM7_Dipole_Debye	5.96132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	482.28
PM7_COSMO_Volue_cubic_ang	556.31
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	2.921608625336927
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-benzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILES	c1ccc(c(c1)Nc2ccc3c(c[nH]c3n2)C(=O)c4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C25H20Cl2N4O4/c1-4-20(32)30-16-8-6-5-7-15(16)29-19-10-9-13-14(12-28-25(13)31-19)24(33)21-22(26)17(34-2)11-18(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,32)(H2,28,29,31)/f/h28-30H
InChI_3D	1S/C25H20Cl2N4O4/c1-4-20(32)30-16-8-6-5-7-15(16)29-19-10-9-13-14(12-28-25(13)31-19)24(33)21-22(26)17(34-2)11-18(35-3)23(21)27/h4-12H,1H2,2-3H3,(H,30,32)(H2,28,29,31)
AuxInfo	1/1/N:20,24,25,21,1,2,4,5,3,6,7,8,9,10,12,13,14,15,19,23,11,16,17,22,18,34,35,27,28,29,26,31,30,32,33/E:(2,3)(17,18)(22,23)(26,27)(34,35)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d8s9;;d4;d5s12;d7;s7;d11s14;s11d15;d9;s6;;d20;s10s11;s21;;;s18d19;s8s18;s12s19;s13s23;d22;d23;s14s24;s15s25;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s24;s24;s24;s25;s25;s25;s27;s28;s29;/rC:.0102,-4.0058,0;-.8522,-4.5121,0;.868,.5079,0;.0088,-3.0058,0;-1.7249,-4.0133,0;;.7154,4.76,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;2.0637,3.2759,0;-.8639,-2.507,0;-1.7352,-3.0082,0;.4119,3.8072,0;1.698,4.9719,0;1.0811,3.064,0;2.3772,4.2309,0;1.736,-1.0071,0;0,-1.0058,0;-5.1992,-3.0233,0;-4.3354,-2.5196,0;3.2346,1.9753,0;-3.4672,-3.0158,0;-1.2369,4.3376,0;1.328,6.664,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-2.6034,-2.512,0;4.2128,2.1832,0;-3.4629,-4.0158,0;-.5656,3.5964,0;2.0015,5.9248,0;.7735,2.1125,0;3.3547,4.4417,0;.4443,-4.254,0;-.8493,-5.0121,0;.868,1.0079,0;.4411,-2.7546,0;-2.156,-4.2665,0;-.4337,.2487,0;.3792,5.1301,0;3.7858,-.5036,0;-5.6333,-2.7752,0;-5.1971,-3.5233,0;-4.3376,-2.0196,0;-.8663,4.6732,0;-1.6075,4.002,0;-1.5726,4.7082,0;.9584,6.3272,0;1.6976,7.0007,0;.9912,7.0336,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;
Duplicates	CHEMBL5194417
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194417.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194417.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194417.sdf