CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197792_p7 (2540687)

Formula C₃₄H₄₂FN₆O₅

MW 633.74

InChIKey QBRQTJMZEYORSP-DSMBUHETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.89

logP 6.4315

PSA 113.2

MR 178.296

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.10986

PM7_Total_Energy_ev -7793.72071

PM7_Electronic_Energy_ev -76187.23925

PM7_Dipole_Debye 39.79346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 656.93

PM7_COSMO_Volue_cubic_ang 744.88

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 5.354

PM7_Global_Hardness_ev 2.677

PM7_Global_Softness_ev 0.3735524841240194

PM7_Chemical_Potential_ev -6.736

PM7_Electronigativity_ev 6.736

PM7_Back_Donation_Energy_ev -0.66925

PM7_Electrophilicity_ev 8.474728427344042

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

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCC[NH+]6CCOCC6)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C

InChI 1/C34H41FN6O5/c1-40-22-26(34(42)38-23-7-4-3-5-8-23)33(39-40)37-24-9-10-30(27(35)19-24)46-29-11-12-36-28-21-32(31(43-2)20-25(28)29)45-16-6-13-41-14-17-44-18-15-41/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,37,39)(H,38,42)/p+1/fC34H42FN6O5/h37-38,41H/q+1

InChI_3D 1S/C34H41FN6O5/c1-40-22-26(34(42)38-23-7-4-3-5-8-23)33(39-40)37-24-9-10-30(27(35)19-24)46-29-11-12-36-28-21-32(31(43-2)20-25(28)29)45-16-6-13-41-14-17-44-18-15-41/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,37,39)(H,38,42)/p+1

AuxInfo 1/1/N:30,31,20,21,22,32,23,24,1,2,3,7,33,25,26,34,27,28,6,4,5,8,29,12,9,10,17,11,14,13,15,16,18,19,46,35,39,40,36,37,38,41,44,42,45,43/E:(4,5)(7,8)(14,15)(17,18)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;;;s25;s26;s23s24;;;;s32;s32;s7d11;d18;s8s30s36;s25s26s33;s12s18;s19s29;d19;s27s28;s13s14;s15s31;s16s34;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s38;/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;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;-4.9741,-.8808,0;6.7098,-3.8943,0;9.2131,-5.8397,0;8.6769,-4.1927,0;-6.9553,-.5395,0;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;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;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;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;7.1431,-3.6448,0;9.1094,-6.3288,0;-4.6508,-1.2623,0;

Duplicates CHEMBL5197792_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197792_p7.sdf

Formula	C₃₄H₄₂FN₆O₅
MW	633.74
InChIKey	QBRQTJMZEYORSP-DSMBUHETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.89
logP	6.4315
PSA	113.2
MR	178.296
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.10986
PM7_Total_Energy_ev	-7793.72071
PM7_Electronic_Energy_ev	-76187.23925
PM7_Dipole_Debye	39.79346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	656.93
PM7_COSMO_Volue_cubic_ang	744.88
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	5.354
PM7_Global_Hardness_ev	2.677
PM7_Global_Softness_ev	0.3735524841240194
PM7_Chemical_Potential_ev	-6.736
PM7_Electronigativity_ev	6.736
PM7_Back_Donation_Energy_ev	-0.66925
PM7_Electrophilicity_ev	8.474728427344042
OPENEYE_Name	~{N}-cyclohexyl-3-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)-4-quinolyl]oxy]anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OCCC[NH+]6CCOCC6)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCCCC1)C
InChI	1/C34H41FN6O5/c1-40-22-26(34(42)38-23-7-4-3-5-8-23)33(39-40)37-24-9-10-30(27(35)19-24)46-29-11-12-36-28-21-32(31(43-2)20-25(28)29)45-16-6-13-41-14-17-44-18-15-41/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,37,39)(H,38,42)/p+1/fC34H42FN6O5/h37-38,41H/q+1
InChI_3D	1S/C34H41FN6O5/c1-40-22-26(34(42)38-23-7-4-3-5-8-23)33(39-40)37-24-9-10-30(27(35)19-24)46-29-11-12-36-28-21-32(31(43-2)20-25(28)29)45-16-6-13-41-14-17-44-18-15-41/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,37,39)(H,38,42)/p+1
AuxInfo	1/1/N:30,31,20,21,22,32,23,24,1,2,3,7,33,25,26,34,27,28,6,4,5,8,29,12,9,10,17,11,14,13,15,16,18,19,46,35,39,40,36,37,38,41,44,42,45,43/E:(4,5)(7,8)(14,15)(17,18)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;;;s25;s26;s23s24;;;;s32;s32;s7d11;d18;s8s30s36;s25s26s33;s12s18;s19s29;d19;s27s28;s13s14;s15s31;s16s34;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s38;/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;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;10.8771,-5.298,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;-4.9741,-.8808,0;6.7098,-3.8943,0;9.2131,-5.8397,0;8.6769,-4.1927,0;-6.9553,-.5395,0;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;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;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;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;7.1431,-3.6448,0;9.1094,-6.3288,0;-4.6508,-1.2623,0;
Duplicates	CHEMBL5197792_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197792_p7.sdf