CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195823 (2538560)

Formula C₂₂H₂₆F₃N₅O₂

MW 449.48

InChIKey DFYLYUZYTTWHMK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.9174

PSA 79.6

MR 115.357

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.14119

PM7_Total_Energy_ev -5971.06744

PM7_Electronic_Energy_ev -50393.38193

PM7_Dipole_Debye 7.243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 429.88

PM7_COSMO_Volue_cubic_ang 516.65

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -4.938

PM7_Electronigativity_ev 4.938

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 2.8653165687426556

OPENEYE_Name ~{N}-[5-[2-(3,3,3-trifluoropropanoyl)-2-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(C5)C(=O)CC(F)(F)F

Canonical_SMILES O=C(C1CC1)Nc1nn2c(n1)cccc2[C@@H]1CC[C@]2(CC1)CCN(C2)C(=O)CC(F)(F)F

InChI 1/C22H26F3N5O2/c23-22(24,25)12-18(31)29-11-10-21(13-29)8-6-14(7-9-21)16-2-1-3-17-26-20(28-30(16)17)27-19(32)15-4-5-15/h1-3,14-15H,4-13H2,(H,27,28,32)/f/h27H

InChI_3D 1S/C22H26F3N5O2/c23-22(24,25)12-18(31)29-11-10-21(13-29)8-6-14(7-9-21)16-2-1-3-17-26-20(28-30(16)17)27-19(32)15-4-5-15/h1-3,14-15H,4-13H2,(H,27,28,32)/t14-,21+

AuxInfo 1/1/N:4,5,3,11,12,9,10,13,14,15,16,21,17,18,19,6,1,8,7,2,20,22,30,31,32,23,27,24,26,25,29,28/E:(4,5)(6,7)(8,9)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;s15;;s6s9s10;s7s11s12;s13s14s15s17;s8;s21;d1s2;d2;s1s6s24;s8s16s17;s2s7;d7;d8;s22;s22;s22;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s27;/rC:-1.9285,-2.7609,0;-.5448,-3.6217,0;-2.8762,-2.4243,0;-3.047,-1.4333,0;-2.2778,-.7852,0;-1.3377,-1.1283,0;-.2408,-5.3269,0;4.3869,-1.0853,0;.5073,-.869,0;.5073,.8746,0;-.2385,-6.8609,0;.7466,-7.033,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;.4035,-6.0917,0;2.0197,-.0049,0;4.2874,-2.0804,0;4.1878,-3.0754,0;-1.5492,-3.6938,0;-.3031,-2.644,0;-1.1583,-2.1121,0;3.575,-.5016,0;.0994,-4.3865,0;-1.2253,-5.5024,0;5.2984,-.6741,0;5.1828,-3.175,0;3.1928,-2.9758,0;4.0882,-4.0704,0;-3.2585,-2.7465,0;-3.5167,-1.2618,0;-2.3649,-.2929,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-.4086,-7.331,0;-.6721,-6.6118,0;1.2389,-6.9458,0;.7472,-7.533,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3831,.3213,0;.8362,-5.8412,0;4.7849,-2.1302,0;3.7899,-2.0306,0;.5917,-4.2988,0;

Duplicates CHEMBL5195823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195823.sdf

Formula	C₂₂H₂₆F₃N₅O₂
MW	449.48
InChIKey	DFYLYUZYTTWHMK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.9174
PSA	79.6
MR	115.357
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.14119
PM7_Total_Energy_ev	-5971.06744
PM7_Electronic_Energy_ev	-50393.38193
PM7_Dipole_Debye	7.243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	429.88
PM7_COSMO_Volue_cubic_ang	516.65
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-4.938
PM7_Electronigativity_ev	4.938
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	2.8653165687426556
OPENEYE_Name	~{N}-[5-[2-(3,3,3-trifluoropropanoyl)-2-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(C5)C(=O)CC(F)(F)F
Canonical_SMILES	O=C(C1CC1)Nc1nn2c(n1)cccc2[C@@H]1CC[C@]2(CC1)CCN(C2)C(=O)CC(F)(F)F
InChI	1/C22H26F3N5O2/c23-22(24,25)12-18(31)29-11-10-21(13-29)8-6-14(7-9-21)16-2-1-3-17-26-20(28-30(16)17)27-19(32)15-4-5-15/h1-3,14-15H,4-13H2,(H,27,28,32)/f/h27H
InChI_3D	1S/C22H26F3N5O2/c23-22(24,25)12-18(31)29-11-10-21(13-29)8-6-14(7-9-21)16-2-1-3-17-26-20(28-30(16)17)27-19(32)15-4-5-15/h1-3,14-15H,4-13H2,(H,27,28,32)/t14-,21+
AuxInfo	1/1/N:4,5,3,11,12,9,10,13,14,15,16,21,17,18,19,6,1,8,7,2,20,22,30,31,32,23,27,24,26,25,29,28/E:(4,5)(6,7)(8,9)(23,24,25)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;s15;;s6s9s10;s7s11s12;s13s14s15s17;s8;s21;d1s2;d2;s1s6s24;s8s16s17;s2s7;d7;d8;s22;s22;s22;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s27;/rC:-1.9285,-2.7609,0;-.5448,-3.6217,0;-2.8762,-2.4243,0;-3.047,-1.4333,0;-2.2778,-.7852,0;-1.3377,-1.1283,0;-.2408,-5.3269,0;4.3869,-1.0853,0;.5073,-.869,0;.5073,.8746,0;-.2385,-6.8609,0;.7466,-7.033,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;;.4035,-6.0917,0;2.0197,-.0049,0;4.2874,-2.0804,0;4.1878,-3.0754,0;-1.5492,-3.6938,0;-.3031,-2.644,0;-1.1583,-2.1121,0;3.575,-.5016,0;.0994,-4.3865,0;-1.2253,-5.5024,0;5.2984,-.6741,0;5.1828,-3.175,0;3.1928,-2.9758,0;4.0882,-4.0704,0;-3.2585,-2.7465,0;-3.5167,-1.2618,0;-2.3649,-.2929,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-.4086,-7.331,0;-.6721,-6.6118,0;1.2389,-6.9458,0;.7472,-7.533,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3831,.3213,0;.8362,-5.8412,0;4.7849,-2.1302,0;3.7899,-2.0306,0;.5917,-4.2988,0;
Duplicates	CHEMBL5195823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195823.sdf