CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188445 (2530424)

Formula C₂₃H₂₇F₂N₅O₂

MW 443.5

InChIKey QEDMOQUVDLNINX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 64

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 2.95

logP 3.6202

PSA 79.6

MR 117.999

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.68943

PM7_Total_Energy_ev -5639.96314

PM7_Electronic_Energy_ev -48546.43978

PM7_Dipole_Debye 4.37338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 434

PM7_COSMO_Volue_cubic_ang 519.55

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.9027756122086834

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

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(C4)CCN(CC5)C(=O)C6CC6(F)F

Canonical_SMILES O=C(C1CC1)Nc1nn2c(n1)cccc2[C@@H]1CC[C@@]2(C1)CCN(CC2)C(=O)[C@@H]1CC1(F)F

InChI 1/C23H27F2N5O2/c24-23(25)13-16(23)20(32)29-10-8-22(9-11-29)7-6-15(12-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)14-4-5-14/h1-3,14-16H,4-13H2,(H,27,28,31)/f/h27H

InChI_3D 1S/C23H27F2N5O2/c24-23(25)13-16(23)20(32)29-10-8-22(9-11-29)7-6-15(12-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)14-4-5-14/h1-3,14-16H,4-13H2,(H,27,28,31)/t15-,16+/m1/s1

AuxInfo 1/1/N:4,5,3,10,11,9,12,13,14,17,18,15,16,21,19,20,6,1,8,7,2,22,23,31,32,24,28,25,27,26,30,29/E:(4,5)(8,9)(10,11)(24,25)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;s10;s9;;;;;s13;s14;s6s9s15;s7s16;s8s10s11;s12s13s14s15;s16s20;d1s2;d2;s1s6s25;s7s17s18;s2s8;d7;d8;s23;s23;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s28;/rC:3.3816,3.8699,0;1.7617,3.6923,0;4.3348,4.1904,0;5.0812,3.5165,0;4.8765,2.5317,0;3.9253,2.221,0;-1,-.0014,0;.4695,4.8457,0;3.575,-.5016,0;-.4797,6.0507,0;-1.3607,5.5777,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;-2.6436,2.1552,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;-1.8771,1.5129,0;-.5095,5.0493,0;2.0197,-.0049,0;-2.818,1.1686,0;2.5072,4.3693,0;2.1755,2.7741,0;3.1766,2.8839,0;;.7827,3.896,0;-1.4988,-.8681,0;1.1354,5.5917,0;-3.818,1.1683,0;-2.6433,.184,0;4.4366,4.68,0;5.5565,3.6717,0;5.2491,2.1983,0;4.072,-.4469,0;3.6814,-.9901,0;-.6362,6.5256,0;.0151,6.1227,0;-1.6941,5.2051,0;-1.67,5.9706,0;2.8227,-1.2739,0;2.1853,-1.0704,0;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;-2.3937,2.5883,0;-3.1134,2.3262,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0675,.4576,0;-1.4944,1.8347,0;-.6951,4.585,0;.4497,3.5229,0;

Duplicates CHEMBL5188445;CHEMBL5193147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188445.sdf

Formula	C₂₃H₂₇F₂N₅O₂
MW	443.5
InChIKey	QEDMOQUVDLNINX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	64
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	2.95
logP	3.6202
PSA	79.6
MR	117.999
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.68943
PM7_Total_Energy_ev	-5639.96314
PM7_Electronic_Energy_ev	-48546.43978
PM7_Dipole_Debye	4.37338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	434
PM7_COSMO_Volue_cubic_ang	519.55
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.9027756122086834
OPENEYE_Name	~{N}-[5-[(3~{R})-8-[(1~{S})-2,2-difluorocyclopropanecarbonyl]-8-azaspiro[4.5]decan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(C4)CCN(CC5)C(=O)C6CC6(F)F
Canonical_SMILES	O=C(C1CC1)Nc1nn2c(n1)cccc2[C@@H]1CC[C@@]2(C1)CCN(CC2)C(=O)[C@@H]1CC1(F)F
InChI	1/C23H27F2N5O2/c24-23(25)13-16(23)20(32)29-10-8-22(9-11-29)7-6-15(12-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)14-4-5-14/h1-3,14-16H,4-13H2,(H,27,28,31)/f/h27H
InChI_3D	1S/C23H27F2N5O2/c24-23(25)13-16(23)20(32)29-10-8-22(9-11-29)7-6-15(12-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)14-4-5-14/h1-3,14-16H,4-13H2,(H,27,28,31)/t15-,16+/m1/s1
AuxInfo	1/1/N:4,5,3,10,11,9,12,13,14,17,18,15,16,21,19,20,6,1,8,7,2,22,23,31,32,24,28,25,27,26,30,29/E:(4,5)(8,9)(10,11)(24,25)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;s10;s9;;;;;s13;s14;s6s9s15;s7s16;s8s10s11;s12s13s14s15;s16s20;d1s2;d2;s1s6s25;s7s17s18;s2s8;d7;d8;s23;s23;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s28;/rC:3.3816,3.8699,0;1.7617,3.6923,0;4.3348,4.1904,0;5.0812,3.5165,0;4.8765,2.5317,0;3.9253,2.221,0;-1,-.0014,0;.4695,4.8457,0;3.575,-.5016,0;-.4797,6.0507,0;-1.3607,5.5777,0;2.617,-.8182,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;-2.6436,2.1552,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;-1.8771,1.5129,0;-.5095,5.0493,0;2.0197,-.0049,0;-2.818,1.1686,0;2.5072,4.3693,0;2.1755,2.7741,0;3.1766,2.8839,0;;.7827,3.896,0;-1.4988,-.8681,0;1.1354,5.5917,0;-3.818,1.1683,0;-2.6433,.184,0;4.4366,4.68,0;5.5565,3.6717,0;5.2491,2.1983,0;4.072,-.4469,0;3.6814,-.9901,0;-.6362,6.5256,0;.0151,6.1227,0;-1.6941,5.2051,0;-1.67,5.9706,0;2.8227,-1.2739,0;2.1853,-1.0704,0;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;-2.3937,2.5883,0;-3.1134,2.3262,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0675,.4576,0;-1.4944,1.8347,0;-.6951,4.585,0;.4497,3.5229,0;
Duplicates	CHEMBL5188445;CHEMBL5193147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188445.sdf