CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186979 (2528863)

Formula C₂₄H₂₁FN₆O₃

MW 460.47

InChIKey ZXAMVJNNDJRGFG-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 3.42

logP 4.4716

PSA 111.03

MR 122.952

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.92718

PM7_Total_Energy_ev -5698.23513

PM7_Electronic_Energy_ev -46464.76996

PM7_Dipole_Debye 6.19974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 475.49

PM7_COSMO_Volue_cubic_ang 526.31

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.7600832563510393

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

SMILES c1cc(ccc1CC(=O)NC(=O)Nc2cc(c(cn2)Oc3ccnc(c3)c4cnn(c4)C)C)F

Canonical_SMILES O=C(Nc1ncc(c(c1)C)Oc1ccnc(c1)c1cnn(c1)C)NC(=O)Cc1ccc(cc1)F

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

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

AuxInfo 1/1/N:22,23,1,2,3,4,5,8,6,24,7,9,10,11,14,13,12,17,15,18,16,19,20,21,34,25,26,27,29,30,28,31,32,33/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;;;s9d11;s1d2;d6;s5d7;d10s14;s3d4;s7s12;s6;;;s14;;s13s20;s8d18;s10d19;d9;s11s23s27;s19s21;s20s21;d20;d21;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:6.0418,-8.2677,0;6.9159,-6.769,0;6.9101,-8.7741,0;7.7842,-7.2754,0;-.8675,.4975,0;1.7313,-3.7538,0;.8675,.4975,0;-.8675,1.5027,0;1.8438,2.9941,0;1.7373,-1.7487,0;2.6492,1.5913,0;1.735,2.0001,0;6.0491,-7.2677,0;.8675,-3.25,0;;.866,-2.25,0;7.7857,-8.2805,0;.8675,1.5027,0;2.6026,-3.2525,0;4.3214,-6.2601,0;3.462,-4.7563,0;.0007,-3.7488,0;4.3166,2.2253,0;5.1852,-6.7639,0;0,2.0104,0;2.61,-2.2474,0;2.8219,3.2039,0;3.3224,2.3329,0;3.4664,-3.7563,0;4.3258,-5.2601,0;3.4532,-6.7563,0;2.5938,-5.2525,0;0,-1.75,0;8.6495,-8.7843,0;5.6073,-8.5151,0;6.9173,-6.269,0;6.9064,-9.2741,0;8.2175,-7.026,0;-1.3001,.2469,0;1.7299,-4.2538,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4726,3.3292,0;1.7365,-1.2487,0;2.7518,1.1019,0;.2501,-4.1821,0;-.2486,-3.3154,0;-.4326,-3.9981,0;4.3704,2.7224,0;4.2629,1.7282,0;4.8137,2.1716,0;5.4372,-6.332,0;4.9333,-7.1958,0;3.9005,-3.5082,0;4.7599,-5.012,0;

Duplicates CHEMBL5186979

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186979.sdf

Formula	C₂₄H₂₁FN₆O₃
MW	460.47
InChIKey	ZXAMVJNNDJRGFG-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	3.42
logP	4.4716
PSA	111.03
MR	122.952
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.92718
PM7_Total_Energy_ev	-5698.23513
PM7_Electronic_Energy_ev	-46464.76996
PM7_Dipole_Debye	6.19974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	475.49
PM7_COSMO_Volue_cubic_ang	526.31
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.7600832563510393
OPENEYE_Name	2-(4-fluorophenyl)-~{N}-[[4-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]acetamide
SMILES	c1cc(ccc1CC(=O)NC(=O)Nc2cc(c(cn2)Oc3ccnc(c3)c4cnn(c4)C)C)F
Canonical_SMILES	O=C(Nc1ncc(c(c1)C)Oc1ccnc(c1)c1cnn(c1)C)NC(=O)Cc1ccc(cc1)F
InChI	1/C24H21FN6O3/c1-15-9-22(29-24(33)30-23(32)10-16-3-5-18(25)6-4-16)27-13-21(15)34-19-7-8-26-20(11-19)17-12-28-31(2)14-17/h3-9,11-14H,10H2,1-2H3,(H2,27,29,30,32,33)/f/h29-30H
InChI_3D	1S/C24H21FN6O3/c1-15-9-22(29-24(33)30-23(32)10-16-3-5-18(25)6-4-16)27-13-21(15)34-19-7-8-26-20(11-19)17-12-28-31(2)14-17/h3-9,11-14H,10H2,1-2H3,(H2,27,29,30,32,33)
AuxInfo	1/1/N:22,23,1,2,3,4,5,8,6,24,7,9,10,11,14,13,12,17,15,18,16,19,20,21,34,25,26,27,29,30,28,31,32,33/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;;;s9d11;s1d2;d6;s5d7;d10s14;s3d4;s7s12;s6;;;s14;;s13s20;s8d18;s10d19;d9;s11s23s27;s19s21;s20s21;d20;d21;s15s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;/rC:6.0418,-8.2677,0;6.9159,-6.769,0;6.9101,-8.7741,0;7.7842,-7.2754,0;-.8675,.4975,0;1.7313,-3.7538,0;.8675,.4975,0;-.8675,1.5027,0;1.8438,2.9941,0;1.7373,-1.7487,0;2.6492,1.5913,0;1.735,2.0001,0;6.0491,-7.2677,0;.8675,-3.25,0;;.866,-2.25,0;7.7857,-8.2805,0;.8675,1.5027,0;2.6026,-3.2525,0;4.3214,-6.2601,0;3.462,-4.7563,0;.0007,-3.7488,0;4.3166,2.2253,0;5.1852,-6.7639,0;0,2.0104,0;2.61,-2.2474,0;2.8219,3.2039,0;3.3224,2.3329,0;3.4664,-3.7563,0;4.3258,-5.2601,0;3.4532,-6.7563,0;2.5938,-5.2525,0;0,-1.75,0;8.6495,-8.7843,0;5.6073,-8.5151,0;6.9173,-6.269,0;6.9064,-9.2741,0;8.2175,-7.026,0;-1.3001,.2469,0;1.7299,-4.2538,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4726,3.3292,0;1.7365,-1.2487,0;2.7518,1.1019,0;.2501,-4.1821,0;-.2486,-3.3154,0;-.4326,-3.9981,0;4.3704,2.7224,0;4.2629,1.7282,0;4.8137,2.1716,0;5.4372,-6.332,0;4.9333,-7.1958,0;3.9005,-3.5082,0;4.7599,-5.012,0;
Duplicates	CHEMBL5186979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186979.sdf