CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192936 (2535385)

Formula C₂₈H₂₆Cl₂N₄O₆

MW 585.44

InChIKey HWBHDXLQYYVOKZ-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 6.1572

PSA 123.8

MR 154.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.68525

PM7_Total_Energy_ev -6837.57848

PM7_Electronic_Energy_ev -61000.29183

PM7_Dipole_Debye 6.39188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 563.35

PM7_COSMO_Volue_cubic_ang 673.64

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 2.8709888019427954

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

SMILES c1cc(nc2c1c(c[nH]2)C(=O)c3c(c(cc(c3Cl)OC)OC)Cl)Nc4ccc(cc4NC(=O)C=C)OCCOC

Canonical_SMILES COCCOc1ccc(c(c1)NC(=O)C=C)Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C28H26Cl2N4O6/c1-5-23(35)33-19-12-15(40-11-10-37-2)6-8-18(19)32-22-9-7-16-17(14-31-28(16)34-22)27(36)24-25(29)20(38-3)13-21(39-4)26(24)30/h5-9,12-14H,1,10-11H2,2-4H3,(H,33,35)(H2,31,32,34)/f/h31-33H

InChI_3D 1S/C28H26Cl2N4O6/c1-5-23(35)33-19-12-15(40-11-10-37-2)6-8-18(19)32-22-9-7-16-17(14-31-28(16)34-22)27(36)24-25(29)20(38-3)13-21(39-4)26(24)30/h5-9,12-14H,1,10-11H2,2-4H3,(H,33,35)(H2,31,32,34)

AuxInfo 1/1/N:20,26,24,25,21,3,1,2,4,28,27,5,6,7,13,8,9,11,12,14,15,19,23,10,16,17,22,18,39,40,30,31,32,29,34,33,38,35,36,37/E:(3,4)(20,21)(25,26)(29,30)(38,39)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d7s8;;s2;s5d11;s3d5;d6;s6;d10s14;s10d15;d8;s4;;d20;s9s10;s21;;;;;s27;s18d19;s7s18;s11s19;s12s23;d22;d23;s14s24;s15s25;s13s27;s26s28;s16;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:.868,.5079,0;-2.3806,.3659,0;-3.2518,.8673,0;;-4.1172,-.6365,0;6.9096,2.7472,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;4.9464,2.3391,0;-2.3821,-.6341,0;-3.246,-1.1379,0;-4.1246,.3686,0;6.595,1.7979,0;6.2392,3.4962,0;5.6168,1.5901,0;5.2542,3.296,0;1.736,-1.0071,0;0,-1.0058,0;-4.9695,-4.1428,0;-4.1049,-3.6403,0;3.2346,1.9753,0;-4.1077,-2.6403,0;6.95,.1027,0;7.5332,4.6475,0;-4.9969,4.8674,0;-4.9927,1.8674,0;-4.9941,2.8674,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-3.2431,-2.1379,0;2.5655,2.7185,0;-4.9752,-2.1428,0;7.2619,1.0528,0;6.5539,4.4454,0;-4.9913,.8674,0;-4.9955,3.8674,0;5.3063,.6395,0;4.5873,4.0411,0;.868,1.0079,0;-1.9476,.6159,0;-3.2511,1.3673,0;-.4337,.2487,0;-4.5491,-.8884,0;7.3991,2.849,0;3.7858,-.5036,0;-5.4032,-3.894,0;-4.968,-4.6428,0;-3.6711,-3.8891,0;6.475,.2586,0;7.4251,-.0533,0;6.7941,-.3724,0;7.6343,4.1578,0;7.4322,5.1372,0;8.0229,4.7486,0;-4.4969,4.8681,0;-5.4969,4.8667,0;-4.9976,5.3674,0;-5.4927,1.8667,0;-4.4927,1.8681,0;-4.4941,2.8681,0;-5.4941,2.8667,0;2.8483,-1.7939,0;-.8646,-2.007,0;-2.8094,-2.3866,0;

Duplicates CHEMBL5192936

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192936.sdf

Formula	C₂₈H₂₆Cl₂N₄O₆
MW	585.44
InChIKey	HWBHDXLQYYVOKZ-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	6.1572
PSA	123.8
MR	154.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.68525
PM7_Total_Energy_ev	-6837.57848
PM7_Electronic_Energy_ev	-61000.29183
PM7_Dipole_Debye	6.39188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	563.35
PM7_COSMO_Volue_cubic_ang	673.64
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	2.8709888019427954
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-benzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-(2-methoxyethoxy)phenyl]prop-2-enamide
SMILES	c1cc(nc2c1c(c[nH]2)C(=O)c3c(c(cc(c3Cl)OC)OC)Cl)Nc4ccc(cc4NC(=O)C=C)OCCOC
Canonical_SMILES	COCCOc1ccc(c(c1)NC(=O)C=C)Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C28H26Cl2N4O6/c1-5-23(35)33-19-12-15(40-11-10-37-2)6-8-18(19)32-22-9-7-16-17(14-31-28(16)34-22)27(36)24-25(29)20(38-3)13-21(39-4)26(24)30/h5-9,12-14H,1,10-11H2,2-4H3,(H,33,35)(H2,31,32,34)/f/h31-33H
InChI_3D	1S/C28H26Cl2N4O6/c1-5-23(35)33-19-12-15(40-11-10-37-2)6-8-18(19)32-22-9-7-16-17(14-31-28(16)34-22)27(36)24-25(29)20(38-3)13-21(39-4)26(24)30/h5-9,12-14H,1,10-11H2,2-4H3,(H,33,35)(H2,31,32,34)
AuxInfo	1/1/N:20,26,24,25,21,3,1,2,4,28,27,5,6,7,13,8,9,11,12,14,15,19,23,10,16,17,22,18,39,40,30,31,32,29,34,33,38,35,36,37/E:(3,4)(20,21)(25,26)(29,30)(38,39)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d7s8;;s2;s5d11;s3d5;d6;s6;d10s14;s10d15;d8;s4;;d20;s9s10;s21;;;;;s27;s18d19;s7s18;s11s19;s12s23;d22;d23;s14s24;s15s25;s13s27;s26s28;s16;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s31;s32;/rC:.868,.5079,0;-2.3806,.3659,0;-3.2518,.8673,0;;-4.1172,-.6365,0;6.9096,2.7472,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;4.9464,2.3391,0;-2.3821,-.6341,0;-3.246,-1.1379,0;-4.1246,.3686,0;6.595,1.7979,0;6.2392,3.4962,0;5.6168,1.5901,0;5.2542,3.296,0;1.736,-1.0071,0;0,-1.0058,0;-4.9695,-4.1428,0;-4.1049,-3.6403,0;3.2346,1.9753,0;-4.1077,-2.6403,0;6.95,.1027,0;7.5332,4.6475,0;-4.9969,4.8674,0;-4.9927,1.8674,0;-4.9941,2.8674,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;-3.2431,-2.1379,0;2.5655,2.7185,0;-4.9752,-2.1428,0;7.2619,1.0528,0;6.5539,4.4454,0;-4.9913,.8674,0;-4.9955,3.8674,0;5.3063,.6395,0;4.5873,4.0411,0;.868,1.0079,0;-1.9476,.6159,0;-3.2511,1.3673,0;-.4337,.2487,0;-4.5491,-.8884,0;7.3991,2.849,0;3.7858,-.5036,0;-5.4032,-3.894,0;-4.968,-4.6428,0;-3.6711,-3.8891,0;6.475,.2586,0;7.4251,-.0533,0;6.7941,-.3724,0;7.6343,4.1578,0;7.4322,5.1372,0;8.0229,4.7486,0;-4.4969,4.8681,0;-5.4969,4.8667,0;-4.9976,5.3674,0;-5.4927,1.8667,0;-4.4927,1.8681,0;-4.4941,2.8681,0;-5.4941,2.8667,0;2.8483,-1.7939,0;-.8646,-2.007,0;-2.8094,-2.3866,0;
Duplicates	CHEMBL5192936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192936.sdf