CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199418 (2542380)

Formula C₂₉H₂₄Cl₂N₆O₄

MW 591.45

InChIKey ONTQFAKPCCYEBM-LOXFIDKHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 6.5325

PSA 123.16

MR 159.645

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.96196

PM7_Total_Energy_ev -6714.6845

PM7_Electronic_Energy_ev -61090.91869

PM7_Dipole_Debye 4.4149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 560.86

PM7_COSMO_Volue_cubic_ang 651.53

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 2.8441265945646146

OPENEYE_Name ~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-benzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

SMILES c1cc(nc2c1c(c[nH]2)C(=O)c3c(c(cc(c3Cl)OC)OC)Cl)Nc4ccc(cc4NC(=O)C=C)c5cnn(c5)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC)c1cnn(c1)C

InChI 1/C29H24Cl2N6O4/c1-5-24(38)35-20-10-15(16-12-33-37(2)14-16)6-8-19(20)34-23-9-7-17-18(13-32-29(17)36-23)28(39)25-26(30)21(40-3)11-22(41-4)27(25)31/h5-14H,1H2,2-4H3,(H,35,38)(H2,32,34,36)/f/h32,34-35H

InChI_3D 1S/C29H24Cl2N6O4/c1-5-24(38)35-20-10-15(16-12-33-37(2)14-16)6-8-19(20)34-23-9-7-17-18(13-32-29(17)36-23)28(39)25-26(30)21(40-3)11-22(41-4)27(25)31/h5-14H,1H2,2-4H3,(H,35,38)(H2,32,34,36)

AuxInfo 1/1/N:23,27,28,29,24,2,1,3,4,5,6,7,9,8,11,12,10,13,15,16,17,18,22,26,14,19,20,25,21,40,41,32,30,34,35,31,33,37,36,38,39/E:(3,4)(21,22)(26,27)(30,31)(40,41)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1;s2d5;s7d8s11;d9s10;;s3;s5d15;d6;s6;d14s17;s14d18;d10;s4;;d23;s13s14;s24;;;;d7;s21d22;s9s21;s8s27s30;s15s22;s16s26;d25;d26;s17s28;s18s29;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s34;s35;/rC:.868,.5079,0;-3.2473,.8699,0;-2.3805,.3711,0;;-4.1171,-.6315,0;6.9096,2.7472,0;-5.8953,.4736,0;-5.0831,1.8725,0;3.2858,-.5036,0;1.736,0,0;-4.1155,.3737,0;-4.9801,.8763,0;2.6938,.311,0;4.9464,2.3391,0;-2.3821,-.6341,0;-3.2504,-1.1405,0;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;-4.9871,-4.1378,0;-4.1203,-3.6392,0;3.2346,1.9753,0;-4.1187,-2.6392,0;-6.4658,2.9996,0;6.95,.1027,0;7.5332,4.6475,0;-6.566,1.2158,0;.868,-1.5037,0;2.6938,-1.3184,0;-6.0619,2.0848,0;-.8653,-1.507,0;-3.2519,-2.1405,0;2.5655,2.7185,0;-4.984,-2.1378,0;7.2619,1.0528,0;6.5539,4.4454,0;5.3063,.6395,0;4.5873,4.0411,0;.868,1.0079,0;-3.2465,1.3699,0;-1.9475,.621,0;-.4337,.2487,0;-4.5512,-.8795,0;7.3991,2.849,0;-5.9999,-.0154,0;-4.7105,2.206,0;3.7858,-.5036,0;-5.4197,-3.8871,0;-4.9878,-4.6378,0;-3.6877,-3.8898,0;-6.9232,2.7976,0;-6.6678,3.457,0;-6.0084,3.2015,0;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;-.8646,-2.007,0;-2.8193,-2.3912,0;

Duplicates CHEMBL5199418

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199418.sdf

Formula	C₂₉H₂₄Cl₂N₆O₄
MW	591.45
InChIKey	ONTQFAKPCCYEBM-LOXFIDKHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	6.5325
PSA	123.16
MR	159.645
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.96196
PM7_Total_Energy_ev	-6714.6845
PM7_Electronic_Energy_ev	-61090.91869
PM7_Dipole_Debye	4.4149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	560.86
PM7_COSMO_Volue_cubic_ang	651.53
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	2.8441265945646146
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-benzoyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
SMILES	c1cc(nc2c1c(c[nH]2)C(=O)c3c(c(cc(c3Cl)OC)OC)Cl)Nc4ccc(cc4NC(=O)C=C)c5cnn(c5)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1ccc2c(n1)[nH]cc2C(=O)c1c(Cl)c(OC)cc(c1Cl)OC)c1cnn(c1)C
InChI	1/C29H24Cl2N6O4/c1-5-24(38)35-20-10-15(16-12-33-37(2)14-16)6-8-19(20)34-23-9-7-17-18(13-32-29(17)36-23)28(39)25-26(30)21(40-3)11-22(41-4)27(25)31/h5-14H,1H2,2-4H3,(H,35,38)(H2,32,34,36)/f/h32,34-35H
InChI_3D	1S/C29H24Cl2N6O4/c1-5-24(38)35-20-10-15(16-12-33-37(2)14-16)6-8-19(20)34-23-9-7-17-18(13-32-29(17)36-23)28(39)25-26(30)21(40-3)11-22(41-4)27(25)31/h5-14H,1H2,2-4H3,(H,35,38)(H2,32,34,36)
AuxInfo	1/1/N:23,27,28,29,24,2,1,3,4,5,6,7,9,8,11,12,10,13,15,16,17,18,22,26,14,19,20,25,21,40,41,32,30,34,35,31,33,37,36,38,39/E:(3,4)(21,22)(26,27)(30,31)(40,41)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;s1;s2d5;s7d8s11;d9s10;;s3;s5d15;d6;s6;d14s17;s14d18;d10;s4;;d23;s13s14;s24;;;;d7;s21d22;s9s21;s8s27s30;s15s22;s16s26;d25;d26;s17s28;s18s29;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s34;s35;/rC:.868,.5079,0;-3.2473,.8699,0;-2.3805,.3711,0;;-4.1171,-.6315,0;6.9096,2.7472,0;-5.8953,.4736,0;-5.0831,1.8725,0;3.2858,-.5036,0;1.736,0,0;-4.1155,.3737,0;-4.9801,.8763,0;2.6938,.311,0;4.9464,2.3391,0;-2.3821,-.6341,0;-3.2504,-1.1405,0;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;-4.9871,-4.1378,0;-4.1203,-3.6392,0;3.2346,1.9753,0;-4.1187,-2.6392,0;-6.4658,2.9996,0;6.95,.1027,0;7.5332,4.6475,0;-6.566,1.2158,0;.868,-1.5037,0;2.6938,-1.3184,0;-6.0619,2.0848,0;-.8653,-1.507,0;-3.2519,-2.1405,0;2.5655,2.7185,0;-4.984,-2.1378,0;7.2619,1.0528,0;6.5539,4.4454,0;5.3063,.6395,0;4.5873,4.0411,0;.868,1.0079,0;-3.2465,1.3699,0;-1.9475,.621,0;-.4337,.2487,0;-4.5512,-.8795,0;7.3991,2.849,0;-5.9999,-.0154,0;-4.7105,2.206,0;3.7858,-.5036,0;-5.4197,-3.8871,0;-4.9878,-4.6378,0;-3.6877,-3.8898,0;-6.9232,2.7976,0;-6.6678,3.457,0;-6.0084,3.2015,0;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;-.8646,-2.007,0;-2.8193,-2.3912,0;
Duplicates	CHEMBL5199418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199418.sdf