CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193819 (2536370)

Formula C₂₉H₂₇Cl₂N₅O₅

MW 596.47

InChIKey QNIUIUVGJVSLGY-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

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 4.28

logP 6.0336

PSA 117.81

MR 162.889

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.87205

PM7_Total_Energy_ev -6864.91646

PM7_Electronic_Energy_ev -63321.89675

PM7_Dipole_Debye 5.84688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 560.49

PM7_COSMO_Volue_cubic_ang 666.49

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 6.885

PM7_Global_Hardness_ev 3.4425

PM7_Global_Softness_ev 0.29048656499636893

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -0.860625

PM7_Electrophilicity_ev 2.756585657225853

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

SMILES c1cc(nc2c1c(c[nH]2)C(=O)c3c(c(cc(c3Cl)OC)OC)Cl)Nc4ccc(cc4NC(=O)C=C)N5CCOCC5

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC)N1CCOCC1

InChI 1/C29H27Cl2N5O5/c1-4-24(37)34-20-13-16(36-9-11-41-12-10-36)5-7-19(20)33-23-8-6-17-18(15-32-29(17)35-23)28(38)25-26(30)21(39-2)14-22(40-3)27(25)31/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,37)(H2,32,33,35)/f/h32-34H

InChI_3D 1S/C29H27Cl2N5O5/c1-4-24(37)34-20-13-16(36-9-11-41-12-10-36)5-7-19(20)33-23-8-6-17-18(15-32-29(17)35-23)28(38)25-26(30)21(39-2)14-22(40-3)27(25)31/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,37)(H2,32,33,35)

AuxInfo 1/1/N:20,28,29,21,2,1,3,4,24,25,26,27,5,6,7,11,8,9,12,13,14,15,19,23,10,16,17,22,18,40,41,31,33,34,30,32,36,35,38,39,37/E:(2,3)(9,10)(11,12)(21,22)(26,27)(30,31)(39,40)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d7s8;;s2d5;s3;s5d12;d6;s6;d10s14;s10d15;d8;s4;;d20;s9s10;s21;;;s24;s25;;;s18d19;s7s18;s11s24s25;s12s19;s13s23;d22;d23;s26s27;s14s28;s15s29;s16;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s31;s33;s34;/rC:.868,.5079,0;.0102,-4.0058,0;.0088,-3.0058,0;;-1.7249,-4.0133,0;6.9096,2.7472,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;4.9464,2.3391,0;-.8522,-4.5121,0;-.8639,-2.507,0;-1.7352,-3.0082,0;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;-5.1992,-3.0233,0;-4.3354,-2.5196,0;3.2346,1.9753,0;-3.4672,-3.0158,0;-1.711,-6.0146,0;.024,-6.0046,0;-1.7051,-7.0198,0;.0298,-7.0098,0;6.95,.1027,0;7.5332,4.6475,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8464,-5.5121,0;-.8653,-1.507,0;-2.6034,-2.512,0;2.5655,2.7185,0;-3.4629,-4.0158,0;-.8347,-7.5225,0;7.2619,1.0528,0;6.5539,4.4454,0;5.3063,.6395,0;4.5873,4.0411,0;.868,1.0079,0;.4443,-4.254,0;.4411,-2.7546,0;-.4337,.2487,0;-2.156,-4.2665,0;7.3991,2.849,0;3.7858,-.5036,0;-5.1971,-3.5233,0;-5.6333,-2.7752,0;-4.3376,-2.0196,0;-1.8838,-5.5455,0;-2.2029,-6.1038,0;.517,-6.0881,0;.1914,-5.5334,0;-2.1979,-6.9349,0;-1.8753,-7.49,0;.2054,-7.4779,0;.5216,-6.9191,0;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;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;

Duplicates CHEMBL5193819

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193819.sdf

Formula	C₂₉H₂₇Cl₂N₅O₅
MW	596.47
InChIKey	QNIUIUVGJVSLGY-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
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	4.28
logP	6.0336
PSA	117.81
MR	162.889
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.87205
PM7_Total_Energy_ev	-6864.91646
PM7_Electronic_Energy_ev	-63321.89675
PM7_Dipole_Debye	5.84688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	560.49
PM7_COSMO_Volue_cubic_ang	666.49
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	6.885
PM7_Global_Hardness_ev	3.4425
PM7_Global_Softness_ev	0.29048656499636893
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-0.860625
PM7_Electrophilicity_ev	2.756585657225853
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-benzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-morpholino-phenyl]prop-2-enamide
SMILES	c1cc(nc2c1c(c[nH]2)C(=O)c3c(c(cc(c3Cl)OC)OC)Cl)Nc4ccc(cc4NC(=O)C=C)N5CCOCC5
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC)N1CCOCC1
InChI	1/C29H27Cl2N5O5/c1-4-24(37)34-20-13-16(36-9-11-41-12-10-36)5-7-19(20)33-23-8-6-17-18(15-32-29(17)35-23)28(38)25-26(30)21(39-2)14-22(40-3)27(25)31/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,37)(H2,32,33,35)/f/h32-34H
InChI_3D	1S/C29H27Cl2N5O5/c1-4-24(37)34-20-13-16(36-9-11-41-12-10-36)5-7-19(20)33-23-8-6-17-18(15-32-29(17)35-23)28(38)25-26(30)21(39-2)14-22(40-3)27(25)31/h4-8,13-15H,1,9-12H2,2-3H3,(H,34,37)(H2,32,33,35)
AuxInfo	1/1/N:20,28,29,21,2,1,3,4,24,25,26,27,5,6,7,11,8,9,12,13,14,15,19,23,10,16,17,22,18,40,41,31,33,34,30,32,36,35,38,39,37/E:(2,3)(9,10)(11,12)(21,22)(26,27)(30,31)(39,40)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d7s8;;s2d5;s3;s5d12;d6;s6;d10s14;s10d15;d8;s4;;d20;s9s10;s21;;;s24;s25;;;s18d19;s7s18;s11s24s25;s12s19;s13s23;d22;d23;s26s27;s14s28;s15s29;s16;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s31;s33;s34;/rC:.868,.5079,0;.0102,-4.0058,0;.0088,-3.0058,0;;-1.7249,-4.0133,0;6.9096,2.7472,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;4.9464,2.3391,0;-.8522,-4.5121,0;-.8639,-2.507,0;-1.7352,-3.0082,0;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;-5.1992,-3.0233,0;-4.3354,-2.5196,0;3.2346,1.9753,0;-3.4672,-3.0158,0;-1.711,-6.0146,0;.024,-6.0046,0;-1.7051,-7.0198,0;.0298,-7.0098,0;6.95,.1027,0;7.5332,4.6475,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8464,-5.5121,0;-.8653,-1.507,0;-2.6034,-2.512,0;2.5655,2.7185,0;-3.4629,-4.0158,0;-.8347,-7.5225,0;7.2619,1.0528,0;6.5539,4.4454,0;5.3063,.6395,0;4.5873,4.0411,0;.868,1.0079,0;.4443,-4.254,0;.4411,-2.7546,0;-.4337,.2487,0;-2.156,-4.2665,0;7.3991,2.849,0;3.7858,-.5036,0;-5.1971,-3.5233,0;-5.6333,-2.7752,0;-4.3376,-2.0196,0;-1.8838,-5.5455,0;-2.2029,-6.1038,0;.517,-6.0881,0;.1914,-5.5334,0;-2.1979,-6.9349,0;-1.8753,-7.49,0;.2054,-7.4779,0;.5216,-6.9191,0;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;2.8483,-1.7939,0;-1.2987,-1.2576,0;-2.6055,-2.012,0;
Duplicates	CHEMBL5193819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193819.sdf