CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198669 (2541594)

Formula C₃₁H₃₆FN₅O₅

MW 577.66

InChIKey LBDKUSHIGBFGFJ-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.46

logP 6.5936

PSA 108.76

MR 158.215

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.91632

PM7_Total_Energy_ev -7164.46424

PM7_Electronic_Energy_ev -65993.83954

PM7_Dipole_Debye 9.74595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 603.75

PM7_COSMO_Volue_cubic_ang 681.08

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 2.8063736263736265

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

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

Canonical_SMILES COCCCOc1cc2nccc(c2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C

InChI 1/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38)/f/h34-35H

InChI_3D 1S/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38)

AuxInfo 1/1/N:26,28,27,20,21,22,29,23,24,1,2,3,7,31,30,6,4,5,8,25,12,9,10,17,11,14,13,15,16,18,19,42,32,35,36,33,34,37,41,39,40,38/E:(5,6)(8,9)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;s29;s29;s7d11;d18;s8s26s33;s12s18;s19s25;d19;s13s14;s15s27;s16s30;s28s31;s17;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;s30;s30;s31;s31;s35;s36;/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;-.8823,6.5063,0;-.8734,3.5063,0;-.8705,2.5063,0;-.8764,4.5063,0;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;-.8793,5.5063,0;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;-.3823,6.5078,0;-1.3823,6.5048,0;-.8838,7.0063,0;-.3734,3.5078,0;-1.3734,3.5048,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;7.1431,-3.6448,0;9.1094,-6.3288,0;

Duplicates CHEMBL5198669

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198669.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198669.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198669.sdf

Formula	C₃₁H₃₆FN₅O₅
MW	577.66
InChIKey	LBDKUSHIGBFGFJ-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.46
logP	6.5936
PSA	108.76
MR	158.215
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.91632
PM7_Total_Energy_ev	-7164.46424
PM7_Electronic_Energy_ev	-65993.83954
PM7_Dipole_Debye	9.74595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	603.75
PM7_COSMO_Volue_cubic_ang	681.08
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	2.8063736263736265
OPENEYE_Name	~{N}-cyclohexyl-3-[3-fluoro-4-[[6-methoxy-7-(3-methoxypropoxy)-4-quinolyl]oxy]anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc2nccc(c2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C
InChI	1/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38)/f/h34-35H
InChI_3D	1S/C31H36FN5O5/c1-37-19-23(31(38)35-20-8-5-4-6-9-20)30(36-37)34-21-10-11-27(24(32)16-21)42-26-12-13-33-25-18-29(41-15-7-14-39-2)28(40-3)17-22(25)26/h10-13,16-20H,4-9,14-15H2,1-3H3,(H,34,36)(H,35,38)
AuxInfo	1/1/N:26,28,27,20,21,22,29,23,24,1,2,3,7,31,30,6,4,5,8,25,12,9,10,17,11,14,13,15,16,18,19,42,32,35,36,33,34,37,41,39,40,38/E:(5,6)(8,9)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;s23s24;;;;;s29;s29;s7d11;d18;s8s26s33;s12s18;s19s25;d19;s13s14;s15s27;s16s30;s28s31;s17;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;s30;s30;s31;s31;s35;s36;/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;-.8823,6.5063,0;-.8734,3.5063,0;-.8705,2.5063,0;-.8764,4.5063,0;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;-.8793,5.5063,0;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;-.3823,6.5078,0;-1.3823,6.5048,0;-.8838,7.0063,0;-.3734,3.5078,0;-1.3734,3.5048,0;-1.3705,2.5048,0;-.3705,2.5078,0;-.3764,4.5078,0;-1.3764,4.5048,0;7.1431,-3.6448,0;9.1094,-6.3288,0;
Duplicates	CHEMBL5198669
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198669.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198669.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198669.sdf