CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100651 (699)

Formula C₁₉H₁₅Cl₂N₃O₃

MW 404.25

InChIKey VPAAYYSCJUHANG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 5.25568

PSA 76.4

MR 105.498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.20252

PM7_Total_Energy_ev -4511.80719

PM7_Electronic_Energy_ev -34769.27544

PM7_Dipole_Debye 7.62051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 383.78

PM7_COSMO_Volue_cubic_ang 444.66

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -5.3755

PM7_Electronigativity_ev 5.3755

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 4.066995109078114

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)/f/h24H

InChI_3D 1S/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)

AuxInfo 1/1/N:19,17,18,2,5,3,4,1,6,7,8,15,16,9,10,14,12,13,11,26,27,20,21,22,25,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:;;;;;s1s6;d2;d3s8;d4;d7s8;s2;s3d12;s4;d5s10;s5d14;;;;t1;d6s9;s10s11;s12s17;s13s18;s14s19;s15;s16;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;.8707,-.4993,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.5719,-3.153,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;2.1597,-2.5029,0;

Duplicates CHEMBL100651

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.sdf

Formula	C₁₉H₁₅Cl₂N₃O₃
MW	404.25
InChIKey	VPAAYYSCJUHANG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	5.25568
PSA	76.4
MR	105.498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.20252
PM7_Total_Energy_ev	-4511.80719
PM7_Electronic_Energy_ev	-34769.27544
PM7_Dipole_Debye	7.62051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	383.78
PM7_COSMO_Volue_cubic_ang	444.66
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-5.3755
PM7_Electronigativity_ev	5.3755
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	4.066995109078114
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)/f/h24H
InChI_3D	1S/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)
AuxInfo	1/1/N:19,17,18,2,5,3,4,1,6,7,8,15,16,9,10,14,12,13,11,26,27,20,21,22,25,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:;;;;;s1s6;d2;d3s8;d4;d7s8;s2;s3d12;s4;d5s10;s5d14;;;;t1;d6s9;s10s11;s12s17;s13s18;s14s19;s15;s16;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;.8707,-.4993,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.5719,-3.153,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;2.1597,-2.5029,0;
Duplicates	CHEMBL100651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.sdf