CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189713 (2531823)

Formula C₂₈H₂₂Cl₂N₄O₃

MW 533.41

InChIKey SVFYSGJIFMZBRW-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.89

logP 7.41998

PSA 96.27

MR 148.053

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.93253

PM7_Total_Energy_ev -5898.01252

PM7_Electronic_Energy_ev -53313.76718

PM7_Dipole_Debye 7.48784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -1.853

PM7_COSMO_Area_square_ang 506.41

PM7_COSMO_Volue_cubic_ang 600.62

PM7_Electron_Affinity_ev 1.853

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 6.539

PM7_Global_Hardness_ev 3.2695

PM7_Global_Softness_ev 0.3058571647040832

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.817375

PM7_Electrophilicity_ev 4.012846956721211

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

SMILES C(#N)c1c2ccc(cc2cnc1Nc3c(cccc3NC(=O)C=C)C)c4c(c(cc(c4Cl)OC)OC)Cl

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

InChI 1/C28H22Cl2N4O3/c1-5-23(35)33-20-8-6-7-15(2)27(20)34-28-19(13-31)18-10-9-16(11-17(18)14-32-28)24-25(29)21(36-3)12-22(37-4)26(24)30/h5-12,14H,1H2,2-4H3,(H,32,34)(H,33,35)/f/h33-34H

InChI_3D 1S/C28H22Cl2N4O3/c1-5-23(35)33-20-8-6-7-15(2)27(20)34-28-19(13-31)18-10-9-16(11-17(18)14-32-28)24-25(29)21(36-3)12-22(37-4)26(24)30/h5-12,14H,1H2,2-4H3,(H,32,34)(H,33,35)

AuxInfo 1/1/N:23,26,27,28,24,2,5,6,4,3,7,8,1,9,15,13,12,11,10,16,18,19,25,14,20,21,17,22,36,37,29,30,32,31,33,34,35/E:(3,4)(21,22)(25,26)(29,30)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s1;s3d10;s7d9s11;s4d7;s13;s5;d6;d15s16;d8;s8;d14s18;s14d19;s10;;d23;s24;s15;;;t1;s9d22;s17s22;s16s25;d25;s18s27;s19s28;s20;s21;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;/rC:2.5983,-1.5053,0;7.6108,1.3497,0;.8707,-.4993,0;;6.749,1.8571,0;7.6081,.3497,0;.8707,1.5185,0;-3.262,2.8691,0;2.6125,1.5125,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-1.5181,1.8794,0;5.8757,1.3594,0;6.7348,-.148,0;5.8641,.3543,0;-3.2532,1.8691,0;-2.3945,3.3768,0;-2.3857,1.3717,0;-1.5181,2.8846,0;3.4805,-.0073,0;8.4588,-3.1526,0;7.5941,-2.6503,0;7.5968,-1.6503,0;5.014,1.8668,0;-4.7577,-.0149,0;-3.2738,4.8691,0;2.5927,-2.5053,0;3.4848,1.0014,0;4.3437,-.5122,0;6.7321,-1.148,0;8.4641,-1.1526,0;-4.7636,.9851,0;-2.4034,4.3768,0;-2.3812,.3717,0;-.6551,3.3897,0;8.0452,1.5973,0;.8712,-.9993,0;-.4326,-.2506,0;6.7526,2.3571,0;8.0401,.0979,0;.8707,2.0185,0;-3.6969,3.1159,0;2.614,2.0125,0;8.4575,-3.6526,0;8.8925,-2.9038,0;7.1605,-2.8991,0;5.2677,2.2977,0;4.7603,1.4359,0;4.5831,2.1205,0;-4.2577,-.0119,0;-5.2576,-.0178,0;-4.7547,-.5148,0;-3.5199,4.4339,0;-3.0276,5.3043,0;-3.709,5.1152,0;4.3409,-1.0121,0;6.2984,-1.3968,0;

Duplicates CHEMBL5189713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189713.sdf

Formula	C₂₈H₂₂Cl₂N₄O₃
MW	533.41
InChIKey	SVFYSGJIFMZBRW-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.89
logP	7.41998
PSA	96.27
MR	148.053
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.93253
PM7_Total_Energy_ev	-5898.01252
PM7_Electronic_Energy_ev	-53313.76718
PM7_Dipole_Debye	7.48784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-1.853
PM7_COSMO_Area_square_ang	506.41
PM7_COSMO_Volue_cubic_ang	600.62
PM7_Electron_Affinity_ev	1.853
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	6.539
PM7_Global_Hardness_ev	3.2695
PM7_Global_Softness_ev	0.3058571647040832
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.817375
PM7_Electrophilicity_ev	4.012846956721211
OPENEYE_Name	~{N}-[2-[[4-cyano-7-(2,6-dichloro-3,5-dimethoxy-phenyl)-3-isoquinolyl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	C(#N)c1c2ccc(cc2cnc1Nc3c(cccc3NC(=O)C=C)C)c4c(c(cc(c4Cl)OC)OC)Cl
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1C#N)ccc(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C28H22Cl2N4O3/c1-5-23(35)33-20-8-6-7-15(2)27(20)34-28-19(13-31)18-10-9-16(11-17(18)14-32-28)24-25(29)21(36-3)12-22(37-4)26(24)30/h5-12,14H,1H2,2-4H3,(H,32,34)(H,33,35)/f/h33-34H
InChI_3D	1S/C28H22Cl2N4O3/c1-5-23(35)33-20-8-6-7-15(2)27(20)34-28-19(13-31)18-10-9-16(11-17(18)14-32-28)24-25(29)21(36-3)12-22(37-4)26(24)30/h5-12,14H,1H2,2-4H3,(H,32,34)(H,33,35)
AuxInfo	1/1/N:23,26,27,28,24,2,5,6,4,3,7,8,1,9,15,13,12,11,10,16,18,19,25,14,20,21,17,22,36,37,29,30,32,31,33,34,35/E:(3,4)(21,22)(25,26)(29,30)(36,37)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s1;s3d10;s7d9s11;s4d7;s13;s5;d6;d15s16;d8;s8;d14s18;s14d19;s10;;d23;s24;s15;;;t1;s9d22;s17s22;s16s25;d25;s18s27;s19s28;s20;s21;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;/rC:2.5983,-1.5053,0;7.6108,1.3497,0;.8707,-.4993,0;;6.749,1.8571,0;7.6081,.3497,0;.8707,1.5185,0;-3.262,2.8691,0;2.6125,1.5125,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-1.5181,1.8794,0;5.8757,1.3594,0;6.7348,-.148,0;5.8641,.3543,0;-3.2532,1.8691,0;-2.3945,3.3768,0;-2.3857,1.3717,0;-1.5181,2.8846,0;3.4805,-.0073,0;8.4588,-3.1526,0;7.5941,-2.6503,0;7.5968,-1.6503,0;5.014,1.8668,0;-4.7577,-.0149,0;-3.2738,4.8691,0;2.5927,-2.5053,0;3.4848,1.0014,0;4.3437,-.5122,0;6.7321,-1.148,0;8.4641,-1.1526,0;-4.7636,.9851,0;-2.4034,4.3768,0;-2.3812,.3717,0;-.6551,3.3897,0;8.0452,1.5973,0;.8712,-.9993,0;-.4326,-.2506,0;6.7526,2.3571,0;8.0401,.0979,0;.8707,2.0185,0;-3.6969,3.1159,0;2.614,2.0125,0;8.4575,-3.6526,0;8.8925,-2.9038,0;7.1605,-2.8991,0;5.2677,2.2977,0;4.7603,1.4359,0;4.5831,2.1205,0;-4.2577,-.0119,0;-5.2576,-.0178,0;-4.7547,-.5148,0;-3.5199,4.4339,0;-3.0276,5.3043,0;-3.709,5.1152,0;4.3409,-1.0121,0;6.2984,-1.3968,0;
Duplicates	CHEMBL5189713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189713.sdf