CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185304_p0_t0 (2527076)

Formula C₂₆H₂₂FN₅O₄

MW 487.49

InChIKey QSYWDQAJHXZFJQ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.8015

PSA 118.97

MR 130.924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.05134

PM7_Total_Energy_ev -6065.83315

PM7_Electronic_Energy_ev -57443.83915

PM7_Dipole_Debye 7.31013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.669

PM7_COSMO_Area_square_ang 433.54

PM7_COSMO_Volue_cubic_ang 546.88

PM7_Electron_Affinity_ev 1.669

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 6.691

PM7_Global_Hardness_ev 3.3455

PM7_Global_Softness_ev 0.2989089822149156

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -0.836375

PM7_Electrophilicity_ev 3.758064601703781

OPENEYE_Name isopropyl (5~{R})-5'-fluoro-2',6-dioxo-2-(3-pyridyl)spiro[1,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinoline-5,3'-indoline]-4-carboxylate

SMILES c1cc(cnc1)C2=NC3=C(C4(c5cc(ccc5NC4=O)F)C6=C(N3N2)CCCC6=O)C(=O)OC(C)C

Canonical_SMILES CC(OC(=O)C1=c2nc([nH]n2C2=C([C@]31C(=O)Nc1c3cc(F)cc1)C(=O)CCC2)c1cccnc1)C

InChI 1/C26H22FN5O4/c1-13(2)36-24(34)21-23-30-22(14-5-4-10-28-12-14)31-32(23)18-6-3-7-19(33)20(18)26(21)16-11-15(27)8-9-17(16)29-25(26)35/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,35)(H,30,31)/f/h29,31H

InChI_3D 1S/C26H22FN5O4/c1-13(2)36-24(34)21-23-30-22(14-5-4-10-28-12-14)31-32(23)18-6-3-7-19(33)20(18)26(21)16-11-15(27)8-9-17(16)29-25(26)35/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,35)(H,30,31)/t26-/m1/s1

AuxInfo 1/1/N:24,25,22,1,2,20,21,4,3,6,5,7,26,8,11,9,10,15,17,13,14,12,16,19,18,23,36,27,29,28,30,31,32,34,33,35/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d9;s4d5;s8;;;d13;d14;s13;;s14;s15;s17;s20s21;s9s13s14s18;;;s24s25;d6s7;d12s16;s10s18;s12;s15s16s30;d17;d18;d19;s19s26;s11;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s29;s30;/rC:-.8675,.4975,0;;7.7464,-.4208,0;7.5399,.5577,0;5.8452,.2,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.0517,-.7784,0;7.0023,-1.0888,0;6.5893,.8681,0;2.3818,-.3797,0;4.9614,-2.4519,0;4.964,-.7199,0;3.9614,-2.4505,0;3.964,-.7184,0;5.4602,-3.3186,0;6.0493,-2.3965,0;5.8412,.7944,0;3.4602,-3.3157,0;4.9589,-4.1839,0;3.9589,-4.1825,0;5.4627,-1.5866,0;4.341,.6626,0;4.3439,2.6626,0;4.3424,1.6626,0;0,2.0104,0;3.2959,.0257,0;7.0008,-2.0888,0;2.4849,-1.3744,0;3.4627,-1.5837,0;6.4602,-3.3201,0;5.7389,-3.3471,0;6.8412,.793,0;5.3424,1.6612,0;6.3828,1.8465,0;-1.3001,.2469,0;0,-.5,0;8.2217,-.576,0;7.9119,.8917,0;5.3699,.3552,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0776,-2.9938,0;3.0767,-3.6366,0;4.8714,-4.6762,0;5.4285,-4.3556,0;3.4888,-4.3528,0;4.045,-4.675,0;3.841,.6633,0;4.841,.6619,0;4.3402,.1626,0;4.8439,2.6619,0;3.8439,2.6633,0;4.3446,3.1626,0;3.8424,1.6633,0;7.4049,-2.3833,0;2.1128,-1.7084,0;

Duplicates CHEMBL5185304_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185304_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185304_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185304_p0_t0.sdf

Formula	C₂₆H₂₂FN₅O₄
MW	487.49
InChIKey	QSYWDQAJHXZFJQ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.8015
PSA	118.97
MR	130.924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.05134
PM7_Total_Energy_ev	-6065.83315
PM7_Electronic_Energy_ev	-57443.83915
PM7_Dipole_Debye	7.31013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.669
PM7_COSMO_Area_square_ang	433.54
PM7_COSMO_Volue_cubic_ang	546.88
PM7_Electron_Affinity_ev	1.669
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	6.691
PM7_Global_Hardness_ev	3.3455
PM7_Global_Softness_ev	0.2989089822149156
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-0.836375
PM7_Electrophilicity_ev	3.758064601703781
OPENEYE_Name	isopropyl (5~{R})-5'-fluoro-2',6-dioxo-2-(3-pyridyl)spiro[1,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinoline-5,3'-indoline]-4-carboxylate
SMILES	c1cc(cnc1)C2=NC3=C(C4(c5cc(ccc5NC4=O)F)C6=C(N3N2)CCCC6=O)C(=O)OC(C)C
Canonical_SMILES	CC(OC(=O)C1=c2nc([nH]n2C2=C([C@]31C(=O)Nc1c3cc(F)cc1)C(=O)CCC2)c1cccnc1)C
InChI	1/C26H22FN5O4/c1-13(2)36-24(34)21-23-30-22(14-5-4-10-28-12-14)31-32(23)18-6-3-7-19(33)20(18)26(21)16-11-15(27)8-9-17(16)29-25(26)35/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,35)(H,30,31)/f/h29,31H
InChI_3D	1S/C26H22FN5O4/c1-13(2)36-24(34)21-23-30-22(14-5-4-10-28-12-14)31-32(23)18-6-3-7-19(33)20(18)26(21)16-11-15(27)8-9-17(16)29-25(26)35/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,35)(H,30,31)/t26-/m1/s1
AuxInfo	1/1/N:24,25,22,1,2,20,21,4,3,6,5,7,26,8,11,9,10,15,17,13,14,12,16,19,18,23,36,27,29,28,30,31,32,34,33,35/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2d7;s5;s3d9;s4d5;s8;;;d13;d14;s13;;s14;s15;s17;s20s21;s9s13s14s18;;;s24s25;d6s7;d12s16;s10s18;s12;s15s16s30;d17;d18;d19;s19s26;s11;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s29;s30;/rC:-.8675,.4975,0;;7.7464,-.4208,0;7.5399,.5577,0;5.8452,.2,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.0517,-.7784,0;7.0023,-1.0888,0;6.5893,.8681,0;2.3818,-.3797,0;4.9614,-2.4519,0;4.964,-.7199,0;3.9614,-2.4505,0;3.964,-.7184,0;5.4602,-3.3186,0;6.0493,-2.3965,0;5.8412,.7944,0;3.4602,-3.3157,0;4.9589,-4.1839,0;3.9589,-4.1825,0;5.4627,-1.5866,0;4.341,.6626,0;4.3439,2.6626,0;4.3424,1.6626,0;0,2.0104,0;3.2959,.0257,0;7.0008,-2.0888,0;2.4849,-1.3744,0;3.4627,-1.5837,0;6.4602,-3.3201,0;5.7389,-3.3471,0;6.8412,.793,0;5.3424,1.6612,0;6.3828,1.8465,0;-1.3001,.2469,0;0,-.5,0;8.2217,-.576,0;7.9119,.8917,0;5.3699,.3552,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0776,-2.9938,0;3.0767,-3.6366,0;4.8714,-4.6762,0;5.4285,-4.3556,0;3.4888,-4.3528,0;4.045,-4.675,0;3.841,.6633,0;4.841,.6619,0;4.3402,.1626,0;4.8439,2.6619,0;3.8439,2.6633,0;4.3446,3.1626,0;3.8424,1.6633,0;7.4049,-2.3833,0;2.1128,-1.7084,0;
Duplicates	CHEMBL5185304_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185304_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185304_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185304_p0_t0.sdf