CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188384 (2530360)

Formula C₂₉H₃₃N₅O₅

MW 531.61

InChIKey XYYWWMRIDSREBC-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.17

logP 6.0564

PSA 108.76

MR 149.243

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.00631

PM7_Total_Energy_ev -6412.42953

PM7_Electronic_Energy_ev -59928.0833

PM7_Dipole_Debye 10.73587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 547.27

PM7_COSMO_Volue_cubic_ang 630.48

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 2.682097748489841

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

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

Canonical_SMILES COc1cc(ccc1Oc1ccnc2c1cc(OC)c(c2)OC)Nc1nn(cc1C(=O)NC1CCCCC1)C

InChI 1/C29H33N5O5/c1-34-17-21(29(35)32-18-8-6-5-7-9-18)28(33-34)31-19-10-11-24(25(14-19)36-2)39-23-12-13-30-22-16-27(38-4)26(37-3)15-20(22)23/h10-18H,5-9H2,1-4H3,(H,31,33)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H33N5O5/c1-34-17-21(29(35)32-18-8-6-5-7-9-18)28(33-34)31-19-10-11-24(25(14-19)36-2)39-23-12-13-30-22-16-27(38-4)26(37-3)15-20(22)23/h10-18H,5-9H2,1-4H3,(H,31,33)(H,32,35)

AuxInfo 1/1/N:26,29,27,28,20,21,22,23,24,1,2,3,7,6,4,5,8,25,12,9,10,11,14,13,17,15,16,18,19,30,33,34,31,32,35,39,37,38,36/E:(6,7)(8,9)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;s7d11;d18;s8s26s31;s12s18;s19s25;d19;s13s14;s15s27;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:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;12.7401,-6.0537,0;11.953,-6.6706,0;12.6052,-5.0628,0;11.0215,-6.2927,0;11.6737,-4.685,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.3684,-3.3893,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;13.216,-5.9004,0;12.9746,-6.4953,0;12.3247,-7.005,0;11.6878,-7.0945,0;12.7103,-4.574,0;13.1048,-5.082,0;10.9178,-6.7818,0;10.5217,-6.2765,0;11.3039,-4.3484,0;11.9401,-4.2618,0;10.6439,-4.8557,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-.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;2.1172,-3.8216,0;1.936,-3.1381,0;2.6195,-2.9569,0;7.1431,-3.6448,0;9.1094,-6.3288,0;

Duplicates CHEMBL5188384

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188384.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188384.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188384.sdf

Formula	C₂₉H₃₃N₅O₅
MW	531.61
InChIKey	XYYWWMRIDSREBC-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.17
logP	6.0564
PSA	108.76
MR	149.243
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.00631
PM7_Total_Energy_ev	-6412.42953
PM7_Electronic_Energy_ev	-59928.0833
PM7_Dipole_Debye	10.73587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	547.27
PM7_COSMO_Volue_cubic_ang	630.48
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	2.682097748489841
OPENEYE_Name	~{N}-cyclohexyl-3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-methoxy-anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)OC)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc(ccc1Oc1ccnc2c1cc(OC)c(c2)OC)Nc1nn(cc1C(=O)NC1CCCCC1)C
InChI	1/C29H33N5O5/c1-34-17-21(29(35)32-18-8-6-5-7-9-18)28(33-34)31-19-10-11-24(25(14-19)36-2)39-23-12-13-30-22-16-27(38-4)26(37-3)15-20(22)23/h10-18H,5-9H2,1-4H3,(H,31,33)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H33N5O5/c1-34-17-21(29(35)32-18-8-6-5-7-9-18)28(33-34)31-19-10-11-24(25(14-19)36-2)39-23-12-13-30-22-16-27(38-4)26(37-3)15-20(22)23/h10-18H,5-9H2,1-4H3,(H,31,33)(H,32,35)
AuxInfo	1/1/N:26,29,27,28,20,21,22,23,24,1,2,3,7,6,4,5,8,25,12,9,10,11,14,13,17,15,16,18,19,30,33,34,31,32,35,39,37,38,36/E:(6,7)(8,9)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;s7d11;d18;s8s26s31;s12s18;s19s25;d19;s13s14;s15s27;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:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;12.7401,-6.0537,0;11.953,-6.6706,0;12.6052,-5.0628,0;11.0215,-6.2927,0;11.6737,-4.685,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.3684,-3.3893,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;13.216,-5.9004,0;12.9746,-6.4953,0;12.3247,-7.005,0;11.6878,-7.0945,0;12.7103,-4.574,0;13.1048,-5.082,0;10.9178,-6.7818,0;10.5217,-6.2765,0;11.3039,-4.3484,0;11.9401,-4.2618,0;10.6439,-4.8557,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-.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;2.1172,-3.8216,0;1.936,-3.1381,0;2.6195,-2.9569,0;7.1431,-3.6448,0;9.1094,-6.3288,0;
Duplicates	CHEMBL5188384
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188384.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188384.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188384.sdf