CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197568_p7 (2540445)

Formula C₂₀H₂₆FN₆O₂

MW 401.46

InChIKey BDIGEVODPAZVFS-PPKWCZBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.75718

PSA 87.1

MR 112.709

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.4087

PM7_Total_Energy_ev -4971.76023

PM7_Electronic_Energy_ev -42302.85121

PM7_Dipole_Debye 26.31356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.454

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 406.74

PM7_COSMO_Volue_cubic_ang 477.48

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 10.454

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev -7.2345

PM7_Electronigativity_ev 7.2345

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 8.128279274732101

OPENEYE_Name (2~{R},6~{R})-4-(7-cyano-3-fluoro-pyrazolo[1,5-a]pyridin-4-yl)-6-methyl-~{N}-(1-methylpiperidin-1-ium-4-yl)morpholine-2-carboxamide

SMILES C(#N)c1ccc(c2n1ncc2F)N3CC(OC(C3)C)C(=O)NC4CC[NH+](CC4)C

Canonical_SMILES C[C@H]1O[C@H](CN(C1)c1ccc(n2c1c(F)cn2)C#N)C(=O)N[C@@H]1CC[N@H+](CC1)C

InChI 1/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/p+1/fC20H26FN6O2/h24-25H/q+1

InChI_3D 1S/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/p+1/t13-,18-/m1/s1

AuxInfo 1/1/N:19,20,5,6,10,11,12,13,1,2,15,14,18,17,7,3,8,16,4,9,29,21,22,26,25,24,23,27,28/E:(5,6)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;;s5;s1d5;s4d6;;;;s10;s11;;;s9s14;s10s11;s15;s18;;t1;d2;s4s7s22;s8s14s15;s12s13s20;s9s17;d9;s16s18;s3;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s26;s25;/rC:.8674,-1.4979,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;-1.7223,3.7091,0;-1.127,6.8844,0;-2.7568,6.2894,0;-1.4718,7.8286,0;-3.1016,7.2336,0;.0005,3.0112,0;1.7355,3.0112,0;.0005,4.0164,0;-1.7713,6.1195,0;1.7355,4.0164,0;2.0812,4.9547,0;-1.8607,9.6519,0;.8669,-2.4979,0;2.6938,-.3126,0;1.736,-.0013,0;.868,2.5137,0;-2.4608,8.008,0;-2.3666,4.4739,0;-2.0625,2.7688,0;.868,4.5241,0;3.0029,2.2678,0;3.7858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;-.806,6.5011,0;-.694,7.1344,0;-3.249,6.2016,0;-2.7553,5.7894,0;-.9793,7.915,0;-1.4703,8.3286,0;-3.4248,7.615,0;-3.5338,6.9823,0;-.1696,2.541,0;-.492,3.0975,0;2.228,3.0975,0;1.9056,2.541,0;-.1724,4.4856,0;-1.3383,5.8696,0;2.2277,3.9286,0;2.5504,4.7819,0;1.612,5.1276,0;2.2541,5.4239,0;-1.391,9.4804,0;-2.3303,9.8234,0;-1.6892,10.1216,0;-2.8588,4.3861,0;-2.8945,8.2567,0;

Duplicates CHEMBL5197568_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p7.sdf

Formula	C₂₀H₂₆FN₆O₂
MW	401.46
InChIKey	BDIGEVODPAZVFS-PPKWCZBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.75718
PSA	87.1
MR	112.709
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.4087
PM7_Total_Energy_ev	-4971.76023
PM7_Electronic_Energy_ev	-42302.85121
PM7_Dipole_Debye	26.31356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.454
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	406.74
PM7_COSMO_Volue_cubic_ang	477.48
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	10.454
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	-7.2345
PM7_Electronigativity_ev	7.2345
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	8.128279274732101
OPENEYE_Name	(2~{R},6~{R})-4-(7-cyano-3-fluoro-pyrazolo[1,5-a]pyridin-4-yl)-6-methyl-~{N}-(1-methylpiperidin-1-ium-4-yl)morpholine-2-carboxamide
SMILES	C(#N)c1ccc(c2n1ncc2F)N3CC(OC(C3)C)C(=O)NC4CC[NH+](CC4)C
Canonical_SMILES	C[C@H]1O[C@H](CN(C1)c1ccc(n2c1c(F)cn2)C#N)C(=O)N[C@@H]1CC[N@H+](CC1)C
InChI	1/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/p+1/fC20H26FN6O2/h24-25H/q+1
InChI_3D	1S/C20H25FN6O2/c1-13-11-26(17-4-3-15(9-22)27-19(17)16(21)10-23-27)12-18(29-13)20(28)24-14-5-7-25(2)8-6-14/h3-4,10,13-14,18H,5-8,11-12H2,1-2H3,(H,24,28)/p+1/t13-,18-/m1/s1
AuxInfo	1/1/N:19,20,5,6,10,11,12,13,1,2,15,14,18,17,7,3,8,16,4,9,29,21,22,26,25,24,23,27,28/E:(5,6)(7,8)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d3;;s5;s1d5;s4d6;;;;s10;s11;;;s9s14;s10s11;s15;s18;;t1;d2;s4s7s22;s8s14s15;s12s13s20;s9s17;d9;s16s18;s3;s2;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s26;s25;/rC:.8674,-1.4979,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;-1.7223,3.7091,0;-1.127,6.8844,0;-2.7568,6.2894,0;-1.4718,7.8286,0;-3.1016,7.2336,0;.0005,3.0112,0;1.7355,3.0112,0;.0005,4.0164,0;-1.7713,6.1195,0;1.7355,4.0164,0;2.0812,4.9547,0;-1.8607,9.6519,0;.8669,-2.4979,0;2.6938,-.3126,0;1.736,-.0013,0;.868,2.5137,0;-2.4608,8.008,0;-2.3666,4.4739,0;-2.0625,2.7688,0;.868,4.5241,0;3.0029,2.2678,0;3.7858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;-.806,6.5011,0;-.694,7.1344,0;-3.249,6.2016,0;-2.7553,5.7894,0;-.9793,7.915,0;-1.4703,8.3286,0;-3.4248,7.615,0;-3.5338,6.9823,0;-.1696,2.541,0;-.492,3.0975,0;2.228,3.0975,0;1.9056,2.541,0;-.1724,4.4856,0;-1.3383,5.8696,0;2.2277,3.9286,0;2.5504,4.7819,0;1.612,5.1276,0;2.2541,5.4239,0;-1.391,9.4804,0;-2.3303,9.8234,0;-1.6892,10.1216,0;-2.8588,4.3861,0;-2.8945,8.2567,0;
Duplicates	CHEMBL5197568_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197568_p7.sdf