CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190707_p0 (2532957)

Formula C₃₅H₃₅FN₆O₅

MW 638.7

InChIKey HAJNSHBARAMYBH-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.87

logP 4.9381

PSA 111.05

MR 183.964

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.39036

PM7_Total_Energy_ev -7826.58077

PM7_Electronic_Energy_ev -76670.0638

PM7_Dipole_Debye 6.65086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 633.42

PM7_COSMO_Volue_cubic_ang 743.57

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.3272412723305607

OPENEYE_Name ~{N}-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-quinolyl]oxy]phenyl]-4-oxo-1-phenyl-pyridazine-3-carboxamide

SMILES c1ccc(cc1)n2ccc(=O)c(n2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OCCCN6CCN(CC6)C)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCCCN1CCN(CC1)C)Oc1ccc(cc1F)NC(=O)c1nn(ccc1=O)c1ccccc1

InChI 1/C35H35FN6O5/c1-40-16-18-41(19-17-40)14-6-20-46-33-23-28-26(22-32(33)45-2)30(11-13-37-28)47-31-10-9-24(21-27(31)36)38-35(44)34-29(43)12-15-42(39-34)25-7-4-3-5-8-25/h3-5,7-13,15,21-23H,6,14,16-20H2,1-2H3,(H,38,44)/f/h38H

InChI_3D 1S/C35H35FN6O5/c1-40-16-18-41(19-17-40)14-6-20-46-33-23-28-26(22-32(33)45-2)30(11-13-37-28)47-31-10-9-24(21-27(31)36)38-35(44)34-29(43)12-15-42(39-34)25-7-4-3-5-8-25/h3-5,7-13,15,21-23H,6,14,16-20H2,1-2H3,(H,38,44)

AuxInfo 1/1/N:31,32,1,2,3,33,4,5,6,7,8,22,12,34,23,27,28,29,30,35,11,9,10,16,15,13,21,14,24,18,17,19,20,25,26,47,36,41,37,39,40,38,42,43,45,46,44/E:(4,5)(7,8)(16,17)(18,19)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;s10s13;d4s5;s6d11;s7;s8d13;d9;d10s19;s11d17;;d22;s22;s24;s25;;;s27;s28;;;;s33;s33;s12d14;d25;s15s23s37;s27s28s31;s29s30s34;s16s26;d24;d26;s17s18;s19s32;s20s35;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s41;/rC:9.3102,-8.4191,0;8.4426,-7.9218,0;10.1776,-7.9214,0;8.4424,-6.9166,0;10.1774,-6.9162,0;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;1.7371,0,0;1.7414,1.0089,0;9.3098,-6.4087,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;10.1767,-3.8959,0;10.1769,-4.901,0;9.3091,-3.3985,0;8.4419,-3.8963,0;7.5764,-3.3953,0;-5.1974,-2.014,0;-6.0693,-.5142,0;-4.3285,-1.5089,0;-5.2003,-.0091,0;-6.9281,-2.0167,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;8.4421,-4.9014,0;9.3096,-5.4087,0;-6.0636,-1.5142,0;-4.3257,-.5039,0;6.7098,-3.8943,0;9.3089,-2.3985,0;7.5776,-2.3953,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;9.3103,-8.9191,0;8.01,-8.1725,0;10.6103,-8.172,0;8.0086,-6.668,0;10.6111,-6.6674,0;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;10.6093,-3.6452,0;10.6106,-5.1497,0;-5.5184,-2.3974,0;-4.8753,-2.3964,0;-6.2421,-.045,0;-6.5613,-.6034,0;-4.157,-1.9785,0;-3.836,-1.4225,0;-4.8816,.3761,0;-5.5236,.3724,0;-7.1794,-1.5845,0;-6.6768,-2.449,0;-7.3604,-2.268,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.7124,.4309,0;-3.2098,-.4336,0;-1.9833,1.436,0;-1.4808,.5715,0;6.7092,-4.3943,0;

Duplicates CHEMBL5190707_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p0.sdf

Formula	C₃₅H₃₅FN₆O₅
MW	638.7
InChIKey	HAJNSHBARAMYBH-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.87
logP	4.9381
PSA	111.05
MR	183.964
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.39036
PM7_Total_Energy_ev	-7826.58077
PM7_Electronic_Energy_ev	-76670.0638
PM7_Dipole_Debye	6.65086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	633.42
PM7_COSMO_Volue_cubic_ang	743.57
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.3272412723305607
OPENEYE_Name	~{N}-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-quinolyl]oxy]phenyl]-4-oxo-1-phenyl-pyridazine-3-carboxamide
SMILES	c1ccc(cc1)n2ccc(=O)c(n2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OCCCN6CCN(CC6)C)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCCN1CCN(CC1)C)Oc1ccc(cc1F)NC(=O)c1nn(ccc1=O)c1ccccc1
InChI	1/C35H35FN6O5/c1-40-16-18-41(19-17-40)14-6-20-46-33-23-28-26(22-32(33)45-2)30(11-13-37-28)47-31-10-9-24(21-27(31)36)38-35(44)34-29(43)12-15-42(39-34)25-7-4-3-5-8-25/h3-5,7-13,15,21-23H,6,14,16-20H2,1-2H3,(H,38,44)/f/h38H
InChI_3D	1S/C35H35FN6O5/c1-40-16-18-41(19-17-40)14-6-20-46-33-23-28-26(22-32(33)45-2)30(11-13-37-28)47-31-10-9-24(21-27(31)36)38-35(44)34-29(43)12-15-42(39-34)25-7-4-3-5-8-25/h3-5,7-13,15,21-23H,6,14,16-20H2,1-2H3,(H,38,44)
AuxInfo	1/1/N:31,32,1,2,3,33,4,5,6,7,8,22,12,34,23,27,28,29,30,35,11,9,10,16,15,13,21,14,24,18,17,19,20,25,26,47,36,41,37,39,40,38,42,43,45,46,44/E:(4,5)(7,8)(16,17)(18,19)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;s10s13;d4s5;s6d11;s7;s8d13;d9;d10s19;s11d17;;d22;s22;s24;s25;;;s27;s28;;;;s33;s33;s12d14;d25;s15s23s37;s27s28s31;s29s30s34;s16s26;d24;d26;s17s18;s19s32;s20s35;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s41;/rC:9.3102,-8.4191,0;8.4426,-7.9218,0;10.1776,-7.9214,0;8.4424,-6.9166,0;10.1774,-6.9162,0;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;1.7371,0,0;1.7414,1.0089,0;9.3098,-6.4087,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;10.1767,-3.8959,0;10.1769,-4.901,0;9.3091,-3.3985,0;8.4419,-3.8963,0;7.5764,-3.3953,0;-5.1974,-2.014,0;-6.0693,-.5142,0;-4.3285,-1.5089,0;-5.2003,-.0091,0;-6.9281,-2.0167,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;8.4421,-4.9014,0;9.3096,-5.4087,0;-6.0636,-1.5142,0;-4.3257,-.5039,0;6.7098,-3.8943,0;9.3089,-2.3985,0;7.5776,-2.3953,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;9.3103,-8.9191,0;8.01,-8.1725,0;10.6103,-8.172,0;8.0086,-6.668,0;10.6111,-6.6674,0;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;10.6093,-3.6452,0;10.6106,-5.1497,0;-5.5184,-2.3974,0;-4.8753,-2.3964,0;-6.2421,-.045,0;-6.5613,-.6034,0;-4.157,-1.9785,0;-3.836,-1.4225,0;-4.8816,.3761,0;-5.5236,.3724,0;-7.1794,-1.5845,0;-6.6768,-2.449,0;-7.3604,-2.268,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.7124,.4309,0;-3.2098,-.4336,0;-1.9833,1.436,0;-1.4808,.5715,0;6.7092,-4.3943,0;
Duplicates	CHEMBL5190707_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p0.sdf