CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194694 (2537329)

Formula C₂₉H₂₄Cl₂N₄O₄

MW 563.44

InChIKey JKMJTATVHPYHNG-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.75

logP 7.42858

PSA 105.5

MR 154.545

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.47498

PM7_Total_Energy_ev -6342.98222

PM7_Electronic_Energy_ev -59654.0049

PM7_Dipole_Debye 8.8093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 532.28

PM7_COSMO_Volue_cubic_ang 632.22

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 6.642

PM7_Global_Hardness_ev 3.321

PM7_Global_Softness_ev 0.30111412225233364

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.83025

PM7_Electrophilicity_ev 3.842623306233062

OPENEYE_Name ~{N}-[2-[[4-cyano-7-(2,6-dichloro-3,5-dimethoxy-phenyl)-6-methoxy-3-isoquinolyl]amino]-3-methyl-phenyl]prop-2-enamide

SMILES C(#N)c1c2cc(c(cc2cnc1Nc3c(cccc3NC(=O)C=C)C)c4c(c(cc(c4Cl)OC)OC)Cl)OC

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1C#N)cc(c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)OC)C

InChI 1/C29H24Cl2N4O4/c1-6-24(36)34-20-9-7-8-15(2)28(20)35-29-19(13-32)17-11-21(37-3)18(10-16(17)14-33-29)25-26(30)22(38-4)12-23(39-5)27(25)31/h6-12,14H,1H2,2-5H3,(H,33,35)(H,34,36)/f/h34-35H

InChI_3D 1S/C29H24Cl2N4O4/c1-6-24(36)34-20-9-7-8-15(2)28(20)35-29-19(13-32)17-11-21(37-3)18(10-16(17)14-33-29)25-26(30)22(38-4)12-23(39-5)27(25)31/h6-12,14H,1H2,2-5H3,(H,33,35)(H,34,36)

AuxInfo 1/1/N:23,26,27,28,29,24,2,3,4,5,6,7,1,8,14,10,11,12,9,15,17,18,19,25,13,20,21,16,22,38,39,30,31,33,32,34,35,36,37/E:(4,5)(22,23)(26,27)(30,31)(38,39)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1;d5s8;d6s9s10;s5;s12;s3;d4;d14s15;s6d12;d7;s7;d13s18;s13d19;d9;;d23;s24;s14;;;;t1;d8s22;s16s22;s15s25;d25;s17s27;s18s28;s19s29;s20;s21;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;/rC:2.5983,-1.5053,0;7.6108,1.3497,0;7.6081,.3497,0;6.749,1.8571,0;.8707,1.5185,0;.8707,-.4993,0;-2.6114,2.496,0;2.6125,1.5125,0;2.6039,-.5053,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;-.8675,1.5063,0;6.7348,-.148,0;5.8757,1.3594,0;5.8641,.3543,0;;-2.6026,1.496,0;-1.7439,3.0037,0;-1.735,.9986,0;-.8675,2.5115,0;3.4805,-.0073,0;4.1694,4.3741,0;4.1609,3.3742,0;5.0226,2.8668,0;6.7321,-1.148,0;-.8638,-1.5013,0;-3.4597,-.0091,0;-.8912,4.5113,0;2.5927,-2.5053,0;3.4848,1.0014,0;4.3437,-.5122,0;5.014,1.8668,0;5.8928,3.3593,0;-.8653,-.5013,0;-3.4657,.9909,0;-1.7527,4.0037,0;-1.7306,-.0014,0;-.0045,3.0166,0;8.0452,1.5973,0;8.0401,.0979,0;6.7526,2.3571,0;.8707,2.0185,0;.8712,-.9993,0;-3.0463,2.7428,0;2.614,2.0125,0;3.7386,4.6278,0;4.6046,4.6204,0;3.7257,3.1279,0;7.2321,-1.1493,0;6.2321,-1.1467,0;6.7308,-1.648,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.9597,-.0061,0;-3.9597,-.012,0;-3.4568,-.5091,0;-1.145,4.9421,0;-.6373,4.0806,0;-.4604,4.7652,0;4.3409,-1.0121,0;4.5789,1.6205,0;

Duplicates CHEMBL5194694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194694.sdf

Formula	C₂₉H₂₄Cl₂N₄O₄
MW	563.44
InChIKey	JKMJTATVHPYHNG-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.75
logP	7.42858
PSA	105.5
MR	154.545
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.47498
PM7_Total_Energy_ev	-6342.98222
PM7_Electronic_Energy_ev	-59654.0049
PM7_Dipole_Debye	8.8093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	532.28
PM7_COSMO_Volue_cubic_ang	632.22
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	6.642
PM7_Global_Hardness_ev	3.321
PM7_Global_Softness_ev	0.30111412225233364
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.83025
PM7_Electrophilicity_ev	3.842623306233062
OPENEYE_Name	~{N}-[2-[[4-cyano-7-(2,6-dichloro-3,5-dimethoxy-phenyl)-6-methoxy-3-isoquinolyl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	C(#N)c1c2cc(c(cc2cnc1Nc3c(cccc3NC(=O)C=C)C)c4c(c(cc(c4Cl)OC)OC)Cl)OC
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1C#N)cc(c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)OC)C
InChI	1/C29H24Cl2N4O4/c1-6-24(36)34-20-9-7-8-15(2)28(20)35-29-19(13-32)17-11-21(37-3)18(10-16(17)14-33-29)25-26(30)22(38-4)12-23(39-5)27(25)31/h6-12,14H,1H2,2-5H3,(H,33,35)(H,34,36)/f/h34-35H
InChI_3D	1S/C29H24Cl2N4O4/c1-6-24(36)34-20-9-7-8-15(2)28(20)35-29-19(13-32)17-11-21(37-3)18(10-16(17)14-33-29)25-26(30)22(38-4)12-23(39-5)27(25)31/h6-12,14H,1H2,2-5H3,(H,33,35)(H,34,36)
AuxInfo	1/1/N:23,26,27,28,29,24,2,3,4,5,6,7,1,8,14,10,11,12,9,15,17,18,19,25,13,20,21,16,22,38,39,30,31,33,32,34,35,36,37/E:(4,5)(22,23)(26,27)(30,31)(38,39)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1;d5s8;d6s9s10;s5;s12;s3;d4;d14s15;s6d12;d7;s7;d13s18;s13d19;d9;;d23;s24;s14;;;;t1;d8s22;s16s22;s15s25;d25;s17s27;s18s28;s19s29;s20;s21;s2;s3;s4;s5;s6;s7;s8;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;/rC:2.5983,-1.5053,0;7.6108,1.3497,0;7.6081,.3497,0;6.749,1.8571,0;.8707,1.5185,0;.8707,-.4993,0;-2.6114,2.496,0;2.6125,1.5125,0;2.6039,-.5053,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;-.8675,1.5063,0;6.7348,-.148,0;5.8757,1.3594,0;5.8641,.3543,0;;-2.6026,1.496,0;-1.7439,3.0037,0;-1.735,.9986,0;-.8675,2.5115,0;3.4805,-.0073,0;4.1694,4.3741,0;4.1609,3.3742,0;5.0226,2.8668,0;6.7321,-1.148,0;-.8638,-1.5013,0;-3.4597,-.0091,0;-.8912,4.5113,0;2.5927,-2.5053,0;3.4848,1.0014,0;4.3437,-.5122,0;5.014,1.8668,0;5.8928,3.3593,0;-.8653,-.5013,0;-3.4657,.9909,0;-1.7527,4.0037,0;-1.7306,-.0014,0;-.0045,3.0166,0;8.0452,1.5973,0;8.0401,.0979,0;6.7526,2.3571,0;.8707,2.0185,0;.8712,-.9993,0;-3.0463,2.7428,0;2.614,2.0125,0;3.7386,4.6278,0;4.6046,4.6204,0;3.7257,3.1279,0;7.2321,-1.1493,0;6.2321,-1.1467,0;6.7308,-1.648,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.9597,-.0061,0;-3.9597,-.012,0;-3.4568,-.5091,0;-1.145,4.9421,0;-.6373,4.0806,0;-.4604,4.7652,0;4.3409,-1.0121,0;4.5789,1.6205,0;
Duplicates	CHEMBL5194694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194694.sdf