CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194396 (2537007)

Formula C₂₉H₃₃N₅O₄

MW 515.61

InChIKey LOHLKJHKLMMAEV-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 6.3562

PSA 99.53

MR 147.717

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.2334

PM7_Total_Energy_ev -6117.78098

PM7_Electronic_Energy_ev -56711.40787

PM7_Dipole_Debye 8.34945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 539.95

PM7_COSMO_Volue_cubic_ang 615.33

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 2.7650963106113844

OPENEYE_Name ~{N}-cyclohexyl-3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-methyl-anilino]-1-methyl-pyrazole-4-carboxamide

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)C)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1C)Nc1nn(cc1C(=O)NC1CCCCC1)C

InChI 1/C29H33N5O4/c1-18-14-20(31-28-22(17-34(2)33-28)29(35)32-19-8-6-5-7-9-19)10-11-24(18)38-25-12-13-30-23-16-27(37-4)26(36-3)15-21(23)25/h10-17,19H,5-9H2,1-4H3,(H,31,33)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H33N5O4/c1-18-14-20(31-28-22(17-34(2)33-28)29(35)32-19-8-6-5-7-9-19)10-11-24(18)38-25-12-13-30-23-16-27(37-4)26(36-3)15-21(23)25/h10-17,19H,5-9H2,1-4H3,(H,31,33)(H,32,35)

AuxInfo 1/1/N:26,27,28,29,20,21,22,23,24,1,2,3,7,5,4,6,8,11,25,13,9,10,12,14,15,16,17,18,19,30,33,34,31,32,35,37,38,36/E:(6,7)(8,9)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5;s6s9;s1d5;s2d11;s3d9;d4;d6s16;s10;s10;;s20;s20;s21;s22;s23s24;s11;;;;s7d12;d18;s8s27s31;s13s18;s19s25;d19;s14s15;s16s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;/rC:5.2055,-2.025,0;4.3377,-1.5176,0;3.4805,-.0073,0;.8707,-.4993,0;4.3296,-3.5227,0;.8707,1.5185,0;3.4848,1.0014,0;6.5477,-6.0705,0;1.7371,0,0;6.8621,-5.1196,0;3.4619,-3.0153,0;1.7414,1.0089,0;5.197,-3.025,0;3.4615,-2.0101,0;2.6039,-.5053,0;;0,1.0089,0;6.0546,-4.5298,0;7.8143,-4.8143,0;12.0809,-5.7158,0;11.2911,-6.3292,0;11.9504,-4.7243,0;10.3613,-5.9472,0;11.0206,-4.3424,0;10.2213,-4.9519,0;2.5945,-3.513,0;4.9553,-6.8745,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;5.2403,-5.1108,0;5.5461,-6.0677,0;6.0602,-3.5298,0;8.5549,-5.4862,0;8.026,-3.8369,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;5.6402,-1.7781,0;4.342,-1.0176,0;3.9121,-.2597,0;.8712,-.9993,0;4.3275,-4.0227,0;.8707,2.0185,0;3.9191,1.2491,0;6.84,-6.4761,0;12.5575,-5.5645,0;12.3135,-6.1584,0;11.6613,-6.6652,0;11.0241,-6.7519,0;12.0576,-4.236,0;12.4499,-4.7457,0;10.2554,-6.4359,0;9.8616,-5.9288,0;10.6523,-4.0042,0;11.2888,-3.9204,0;9.99,-4.5086,0;2.8434,-3.9466,0;2.3457,-3.0793,0;2.1609,-3.7618,0;4.5519,-6.5791,0;5.3587,-7.1699,0;4.6599,-7.2779,0;-.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;6.4946,-3.2822,0;8.449,-5.9749,0;

Duplicates CHEMBL5194396

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194396.sdf

Formula	C₂₉H₃₃N₅O₄
MW	515.61
InChIKey	LOHLKJHKLMMAEV-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	6.3562
PSA	99.53
MR	147.717
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.2334
PM7_Total_Energy_ev	-6117.78098
PM7_Electronic_Energy_ev	-56711.40787
PM7_Dipole_Debye	8.34945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	539.95
PM7_COSMO_Volue_cubic_ang	615.33
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	2.7650963106113844
OPENEYE_Name	~{N}-cyclohexyl-3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-methyl-anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)C)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1C)Nc1nn(cc1C(=O)NC1CCCCC1)C
InChI	1/C29H33N5O4/c1-18-14-20(31-28-22(17-34(2)33-28)29(35)32-19-8-6-5-7-9-19)10-11-24(18)38-25-12-13-30-23-16-27(37-4)26(36-3)15-21(23)25/h10-17,19H,5-9H2,1-4H3,(H,31,33)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H33N5O4/c1-18-14-20(31-28-22(17-34(2)33-28)29(35)32-19-8-6-5-7-9-19)10-11-24(18)38-25-12-13-30-23-16-27(37-4)26(36-3)15-21(23)25/h10-17,19H,5-9H2,1-4H3,(H,31,33)(H,32,35)
AuxInfo	1/1/N:26,27,28,29,20,21,22,23,24,1,2,3,7,5,4,6,8,11,25,13,9,10,12,14,15,16,17,18,19,30,33,34,31,32,35,37,38,36/E:(6,7)(8,9)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5;s6s9;s1d5;s2d11;s3d9;d4;d6s16;s10;s10;;s20;s20;s21;s22;s23s24;s11;;;;s7d12;d18;s8s27s31;s13s18;s19s25;d19;s14s15;s16s28;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;/rC:5.2055,-2.025,0;4.3377,-1.5176,0;3.4805,-.0073,0;.8707,-.4993,0;4.3296,-3.5227,0;.8707,1.5185,0;3.4848,1.0014,0;6.5477,-6.0705,0;1.7371,0,0;6.8621,-5.1196,0;3.4619,-3.0153,0;1.7414,1.0089,0;5.197,-3.025,0;3.4615,-2.0101,0;2.6039,-.5053,0;;0,1.0089,0;6.0546,-4.5298,0;7.8143,-4.8143,0;12.0809,-5.7158,0;11.2911,-6.3292,0;11.9504,-4.7243,0;10.3613,-5.9472,0;11.0206,-4.3424,0;10.2213,-4.9519,0;2.5945,-3.513,0;4.9553,-6.8745,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;5.2403,-5.1108,0;5.5461,-6.0677,0;6.0602,-3.5298,0;8.5549,-5.4862,0;8.026,-3.8369,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;5.6402,-1.7781,0;4.342,-1.0176,0;3.9121,-.2597,0;.8712,-.9993,0;4.3275,-4.0227,0;.8707,2.0185,0;3.9191,1.2491,0;6.84,-6.4761,0;12.5575,-5.5645,0;12.3135,-6.1584,0;11.6613,-6.6652,0;11.0241,-6.7519,0;12.0576,-4.236,0;12.4499,-4.7457,0;10.2554,-6.4359,0;9.8616,-5.9288,0;10.6523,-4.0042,0;11.2888,-3.9204,0;9.99,-4.5086,0;2.8434,-3.9466,0;2.3457,-3.0793,0;2.1609,-3.7618,0;4.5519,-6.5791,0;5.3587,-7.1699,0;4.6599,-7.2779,0;-.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;6.4946,-3.2822,0;8.449,-5.9749,0;
Duplicates	CHEMBL5194396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194396.sdf