CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190707_p7 (2532958)

Formula C₃₅H₃₆FN₆O₅

MW 639.71

InChIKey HAJNSHBARAMYBH-RMCOWREVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.87

logP 5.1523

PSA 112.25

MR 184.927

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.19978

PM7_Total_Energy_ev -7834.3662

PM7_Electronic_Energy_ev -84766.33258

PM7_Dipole_Debye 15.75954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.781

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 574.54

PM7_COSMO_Volue_cubic_ang 778.7

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 10.781

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -7.2015

PM7_Electronigativity_ev 7.2015

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 7.244252304791172

OPENEYE_Name ~{N}-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-ium-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)OCCC[NH+]6CCN(CC6)C)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OCCC[NH+]1CCN(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)/p+1/fC35H36FN6O5/h38,41H/q+1

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)/p+1

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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:11.9286,-3.8961,0;11.0653,-3.3914,0;11.929,-4.8961,0;10.1935,-3.8917,0;11.0572,-5.3965,0;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;10.185,-4.8968,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;8.4376,-6.8999,0;9.3093,-6.3995,0;7.5743,-6.3953,0;7.5741,-5.3953,0;6.7086,-4.8943,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;-7.9391,-.3612,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;8.4458,-4.8949,0;9.3177,-5.3946,0;-6.9541,-.5338,0;-4.9741,-.8808,0;6.7098,-3.8943,0;6.707,-6.893,0;5.842,-5.3932,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;12.3623,-3.6472,0;11.0673,-2.8914,0;12.3617,-5.1466,0;9.7619,-3.6393,0;11.0574,-5.8965,0;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;8.4356,-7.3999,0;9.741,-6.6519,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;-8.0254,-.8537,0;-7.8528,.1313,0;-8.4316,-.2749,0;-.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;-4.653,-1.2641,0;

Duplicates CHEMBL5190707_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p7.sdf

Formula	C₃₅H₃₆FN₆O₅
MW	639.71
InChIKey	HAJNSHBARAMYBH-RMCOWREVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.87
logP	5.1523
PSA	112.25
MR	184.927
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.19978
PM7_Total_Energy_ev	-7834.3662
PM7_Electronic_Energy_ev	-84766.33258
PM7_Dipole_Debye	15.75954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.781
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	574.54
PM7_COSMO_Volue_cubic_ang	778.7
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	10.781
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-7.2015
PM7_Electronigativity_ev	7.2015
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	7.244252304791172
OPENEYE_Name	~{N}-[3-fluoro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-ium-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)OCCC[NH+]6CCN(CC6)C)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCC[NH+]1CCN(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)/p+1/fC35H36FN6O5/h38,41H/q+1
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)/p+1
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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:11.9286,-3.8961,0;11.0653,-3.3914,0;11.929,-4.8961,0;10.1935,-3.8917,0;11.0572,-5.3965,0;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;10.185,-4.8968,0;5.8444,-3.3932,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;8.4376,-6.8999,0;9.3093,-6.3995,0;7.5743,-6.3953,0;7.5741,-5.3953,0;6.7086,-4.8943,0;-6.3142,.2347,0;-6.6137,-1.4741,0;-5.3242,.0611,0;-5.6237,-1.6476,0;-7.9391,-.3612,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;8.4458,-4.8949,0;9.3177,-5.3946,0;-6.9541,-.5338,0;-4.9741,-.8808,0;6.7098,-3.8943,0;6.707,-6.893,0;5.842,-5.3932,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;12.3623,-3.6472,0;11.0673,-2.8914,0;12.3617,-5.1466,0;9.7619,-3.6393,0;11.0574,-5.8965,0;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;8.4356,-7.3999,0;9.741,-6.6519,0;-6.748,.4834,0;-6.1441,.7048,0;-6.6136,-1.9741,0;-7.1062,-1.5605,0;-5.3257,.5611,0;-4.8322,.1504,0;-5.1914,-1.8988,0;-5.7951,-2.1173,0;-8.0254,-.8537,0;-7.8528,.1313,0;-8.4316,-.2749,0;-.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;-4.653,-1.2641,0;
Duplicates	CHEMBL5190707_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190707_p7.sdf