CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197776 (2540670)

Formula C₂₁H₂₃F₂N₅O₂

MW 415.44

InChIKey SOKYMLHPKZYWKI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 1.96

logP 2.84

PSA 79.6

MR 108.385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.53168

PM7_Total_Energy_ev -5338.95702

PM7_Electronic_Energy_ev -43006.5719

PM7_Dipole_Debye 6.17806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 418.04

PM7_COSMO_Volue_cubic_ang 481.31

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.9038971480228626

OPENEYE_Name ~{N}-[5-[(6~{S})-2-[(1~{S})-2,2-difluorocyclopropanecarbonyl]-2-azaspiro[3.4]octan-6-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(C4)CN(C5)C(=O)C6CC6(F)F

Canonical_SMILES O=C(C1CC1)Nc1nn2c(n1)cccc2[C@H]1CC[C@@]2(C1)CN(C2)C(=O)[C@@H]1CC1(F)F

InChI 1/C21H23F2N5O2/c22-21(23)9-14(21)18(30)27-10-20(11-27)7-6-13(8-20)15-2-1-3-16-24-19(26-28(15)16)25-17(29)12-4-5-12/h1-3,12-14H,4-11H2,(H,25,26,29)/f/h25H

InChI_3D 1S/C21H23F2N5O2/c22-21(23)9-14(21)18(30)27-10-20(11-27)7-6-13(8-20)15-2-1-3-16-24-19(26-28(15)16)25-17(29)12-4-5-12/h1-3,12-14H,4-11H2,(H,25,26,29)/t13-,14-/m0/s1

AuxInfo 1/1/N:4,5,3,10,11,9,12,13,14,15,16,19,17,18,6,1,8,7,2,20,21,29,30,22,26,23,25,24,28,27/E:(4,5)(10,11)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;s10;s9;;;;;s6s9s13;s7s14;s8s10s11;s12s13s15s16;s14s18;d1s2;d2;s1s6s23;s7s15s16;s2s8;d7;d8;s21;s21;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s26;/rC:1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.7873,-7.1323,0;4.7857,.3625,0;1.8617,-3.1496,0;5.9604,1.3491,0;6.7267,.7067,0;2.2679,-4.0636,0;.6584,-4.2318,0;-.18,-8.9983,0;.8984,-5.5124,0;2.3044,-5.3582,0;.867,-3.2537,0;.3761,-8.1672,0;5.7857,.3626,0;1.5242,-4.7325,0;.8197,-9.0656,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.6784,-6.1382,0;4.2858,-.5035,0;2.7027,-7.535,0;4.2857,1.2285,0;.9275,-10.0597,0;1.7798,-8.786,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;1.758,-2.6605,0;2.3373,-2.9954,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;2.701,-3.8139,0;2.5615,-4.4683,0;.4547,-4.6884,0;.183,-4.0769,0;-.6374,-8.7965,0;-.2995,-9.4838,0;.5855,-5.9024,0;.5084,-5.1995,0;2.6173,-4.9682,0;2.6944,-5.6712,0;.3698,-3.2011,0;.0151,-7.8213,0;5.873,-.1298,0;4.5358,-.9365,0;

Duplicates CHEMBL5197776;CHEMBL5202814

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197776.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197776.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197776.sdf

Formula	C₂₁H₂₃F₂N₅O₂
MW	415.44
InChIKey	SOKYMLHPKZYWKI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	1.96
logP	2.84
PSA	79.6
MR	108.385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.53168
PM7_Total_Energy_ev	-5338.95702
PM7_Electronic_Energy_ev	-43006.5719
PM7_Dipole_Debye	6.17806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	418.04
PM7_COSMO_Volue_cubic_ang	481.31
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.9038971480228626
OPENEYE_Name	~{N}-[5-[(6~{S})-2-[(1~{S})-2,2-difluorocyclopropanecarbonyl]-2-azaspiro[3.4]octan-6-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(C4)CN(C5)C(=O)C6CC6(F)F
Canonical_SMILES	O=C(C1CC1)Nc1nn2c(n1)cccc2[C@H]1CC[C@@]2(C1)CN(C2)C(=O)[C@@H]1CC1(F)F
InChI	1/C21H23F2N5O2/c22-21(23)9-14(21)18(30)27-10-20(11-27)7-6-13(8-20)15-2-1-3-16-24-19(26-28(15)16)25-17(29)12-4-5-12/h1-3,12-14H,4-11H2,(H,25,26,29)/f/h25H
InChI_3D	1S/C21H23F2N5O2/c22-21(23)9-14(21)18(30)27-10-20(11-27)7-6-13(8-20)15-2-1-3-16-24-19(26-28(15)16)25-17(29)12-4-5-12/h1-3,12-14H,4-11H2,(H,25,26,29)/t13-,14-/m0/s1
AuxInfo	1/1/N:4,5,3,10,11,9,12,13,14,15,16,19,17,18,6,1,8,7,2,20,21,29,30,22,26,23,25,24,28,27/E:(4,5)(10,11)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;s10;s9;;;;;s6s9s13;s7s14;s8s10s11;s12s13s15s16;s14s18;d1s2;d2;s1s6s23;s7s15s16;s2s8;d7;d8;s21;s21;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s26;/rC:1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;1.7873,-7.1323,0;4.7857,.3625,0;1.8617,-3.1496,0;5.9604,1.3491,0;6.7267,.7067,0;2.2679,-4.0636,0;.6584,-4.2318,0;-.18,-8.9983,0;.8984,-5.5124,0;2.3044,-5.3582,0;.867,-3.2537,0;.3761,-8.1672,0;5.7857,.3626,0;1.5242,-4.7325,0;.8197,-9.0656,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.6784,-6.1382,0;4.2858,-.5035,0;2.7027,-7.535,0;4.2857,1.2285,0;.9275,-10.0597,0;1.7798,-8.786,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;1.758,-2.6605,0;2.3373,-2.9954,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;2.701,-3.8139,0;2.5615,-4.4683,0;.4547,-4.6884,0;.183,-4.0769,0;-.6374,-8.7965,0;-.2995,-9.4838,0;.5855,-5.9024,0;.5084,-5.1995,0;2.6173,-4.9682,0;2.6944,-5.6712,0;.3698,-3.2011,0;.0151,-7.8213,0;5.873,-.1298,0;4.5358,-.9365,0;
Duplicates	CHEMBL5197776;CHEMBL5202814
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197776.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197776.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197776.sdf