CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197530 (2540402)

Formula C₂₄H₂₁FN₆O₃

MW 460.47

InChIKey HYTINAIANCXBTN-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.4716

PSA 111.03

MR 122.952

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.65576

PM7_Total_Energy_ev -5698.25622

PM7_Electronic_Energy_ev -46411.13586

PM7_Dipole_Debye 7.24723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 474.41

PM7_COSMO_Volue_cubic_ang 529.31

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.740195043478261

OPENEYE_Name 2-(4-fluorophenyl)-~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]acetamide

SMILES c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(n2)C)Oc3ccnc(c3)c4cnn(c4)C)F

Canonical_SMILES O=C(Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C)NC(=O)Cc1ccc(cc1)F

InChI 1/C24H21FN6O3/c1-15-21(34-19-9-10-26-20(12-19)17-13-27-31(2)14-17)7-8-22(28-15)29-24(33)30-23(32)11-16-3-5-18(25)6-4-16/h3-10,12-14H,11H2,1-2H3,(H2,28,29,30,32,33)/f/h29-30H

InChI_3D 1S/C24H21FN6O3/c1-15-21(34-19-9-10-26-20(12-19)17-13-27-31(2)14-17)7-8-22(28-15)29-24(33)30-23(32)11-16-3-5-18(25)6-4-16/h3-10,12-14H,11H2,1-2H3,(H2,28,29,30,32,33)

AuxInfo 1/1/N:22,23,1,2,4,5,3,6,7,9,24,8,10,11,18,13,12,16,15,17,14,19,20,21,34,25,26,27,29,30,28,31,32,33/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;;s10d11;s1d2;s3;s7d8;s4d5;s8s12;d14;s6;;;s18;;s13s20;s9d17;d10;s18d19;s11s23s26;s19s21;s20s21;d20;d21;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:-6.9297,1.9823,0;-6.0666,3.4874,0;;-7.8017,2.4823,0;-6.9386,3.9874,0;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;-6.0666,2.4874,0;.8675,.4975,0;2.3803,-1.3797,0;-7.8106,3.4874,0;3.2456,-2.8837,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3316,1.4925,0;-2.5995,1.4976,0;2.3856,2.3732,0;6.6937,-3.6113,0;-5.1991,1.9899,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3286,.4925,0;-2.5966,.4976,0;2.3818,-.3797,0;-8.6781,3.9849,0;-6.9275,1.4823,0;-5.634,3.738,0;0,-.5,0;-8.2332,2.2298,0;-6.9386,4.4874,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-4.9504,2.4237,0;-5.4478,1.5562,0;-1.7365,2.5001,0;-3.4685,2.495,0;

Duplicates CHEMBL5197530

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197530.sdf

Formula	C₂₄H₂₁FN₆O₃
MW	460.47
InChIKey	HYTINAIANCXBTN-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.4716
PSA	111.03
MR	122.952
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.65576
PM7_Total_Energy_ev	-5698.25622
PM7_Electronic_Energy_ev	-46411.13586
PM7_Dipole_Debye	7.24723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	474.41
PM7_COSMO_Volue_cubic_ang	529.31
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.740195043478261
OPENEYE_Name	2-(4-fluorophenyl)-~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]acetamide
SMILES	c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(n2)C)Oc3ccnc(c3)c4cnn(c4)C)F
Canonical_SMILES	O=C(Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C)NC(=O)Cc1ccc(cc1)F
InChI	1/C24H21FN6O3/c1-15-21(34-19-9-10-26-20(12-19)17-13-27-31(2)14-17)7-8-22(28-15)29-24(33)30-23(32)11-16-3-5-18(25)6-4-16/h3-10,12-14H,11H2,1-2H3,(H2,28,29,30,32,33)/f/h29-30H
InChI_3D	1S/C24H21FN6O3/c1-15-21(34-19-9-10-26-20(12-19)17-13-27-31(2)14-17)7-8-22(28-15)29-24(33)30-23(32)11-16-3-5-18(25)6-4-16/h3-10,12-14H,11H2,1-2H3,(H2,28,29,30,32,33)
AuxInfo	1/1/N:22,23,1,2,4,5,3,6,7,9,24,8,10,11,18,13,12,16,15,17,14,19,20,21,34,25,26,27,29,30,28,31,32,33/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;;s10d11;s1d2;s3;s7d8;s4d5;s8s12;d14;s6;;;s18;;s13s20;s9d17;d10;s18d19;s11s23s26;s19s21;s20s21;d20;d21;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:-6.9297,1.9823,0;-6.0666,3.4874,0;;-7.8017,2.4823,0;-6.9386,3.9874,0;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;-6.0666,2.4874,0;.8675,.4975,0;2.3803,-1.3797,0;-7.8106,3.4874,0;3.2456,-2.8837,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3316,1.4925,0;-2.5995,1.4976,0;2.3856,2.3732,0;6.6937,-3.6113,0;-5.1991,1.9899,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3286,.4925,0;-2.5966,.4976,0;2.3818,-.3797,0;-8.6781,3.9849,0;-6.9275,1.4823,0;-5.634,3.738,0;0,-.5,0;-8.2332,2.2298,0;-6.9386,4.4874,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-4.9504,2.4237,0;-5.4478,1.5562,0;-1.7365,2.5001,0;-3.4685,2.495,0;
Duplicates	CHEMBL5197530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197530.sdf