CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195430 (2538153)

Formula C₂₃H₂₈F₃N₅O₂

MW 463.51

InChIKey IZUPGSOTNUPIIH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

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 3.55

logP 4.3075

PSA 79.6

MR 120.164

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.58938

PM7_Total_Energy_ev -6121.17474

PM7_Electronic_Energy_ev -53079.26179

PM7_Dipole_Debye 9.12842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 441.37

PM7_COSMO_Volue_cubic_ang 532.2

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.0233509979559936

OPENEYE_Name ~{N}-[5-[3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecan-9-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(CC5)C(=O)CC(F)(F)F

Canonical_SMILES O=C(N1CCC2(CC1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1)CC(F)(F)F

InChI 1/C23H28F3N5O2/c24-23(25,26)14-19(32)30-12-10-22(11-13-30)8-6-15(7-9-22)17-2-1-3-18-27-21(29-31(17)18)28-20(33)16-4-5-16/h1-3,15-16H,4-14H2,(H,28,29,33)/f/h28H

InChI_3D 1S/C23H28F3N5O2/c24-23(25,26)14-19(32)30-12-10-22(11-13-30)8-6-15(7-9-22)17-2-1-3-18-27-21(29-31(17)18)28-20(33)16-4-5-16/h1-3,15-16H,4-14H2,(H,28,29,33)

AuxInfo 1/1/N:4,5,3,11,12,9,10,13,14,15,16,17,18,22,19,20,6,1,8,7,2,21,23,31,32,33,24,28,25,27,26,30,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;;s15;s16;s6s9s10;s7s11s12;s13s14s15s16;s8;s22;d1s2;d2;s1s6s25;s8s17s18;s2s7;d7;d8;s23;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;s22;s22;s28;/rC:1.9468,2.748,0;.5689,3.618,0;2.8922,2.4051,0;3.0565,1.4129,0;2.2829,.77,0;1.3452,1.1193,0;.2763,5.3251,0;-5.0306,.0046,0;-.5075,-.8672,0;-.4999,.8724,0;.2842,6.8591,0;-.6997,7.0378,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-.3629,6.0942,0;-2.0075,.0084,0;-5.5318,.8699,0;-6.033,1.7353,0;1.5738,3.6834,0;.3207,2.6419,0;1.1723,2.1043,0;-4.0306,.006,0;-.0702,4.3871,0;1.2619,5.4941,0;-5.5294,-.8621,0;-6.8983,1.2341,0;-5.1677,2.2365,0;-6.5342,2.6006,0;3.2768,2.7247,0;3.525,1.2384,0;2.3668,.2771,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;.4575,7.3282,0;.7161,6.6072,0;-1.1926,6.9539,0;-.697,7.5378,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;-.7972,5.8466,0;-5.9645,.6193,0;-5.0991,1.1205,0;-.563,4.3026,0;

Duplicates CHEMBL5195430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195430.sdf

Formula	C₂₃H₂₈F₃N₅O₂
MW	463.51
InChIKey	IZUPGSOTNUPIIH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
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	3.55
logP	4.3075
PSA	79.6
MR	120.164
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.58938
PM7_Total_Energy_ev	-6121.17474
PM7_Electronic_Energy_ev	-53079.26179
PM7_Dipole_Debye	9.12842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	441.37
PM7_COSMO_Volue_cubic_ang	532.2
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.0233509979559936
OPENEYE_Name	~{N}-[5-[3-(3,3,3-trifluoropropanoyl)-3-azaspiro[5.5]undecan-9-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(CC5)C(=O)CC(F)(F)F
Canonical_SMILES	O=C(N1CCC2(CC1)CCC(CC2)c1cccc2n1nc(n2)NC(=O)C1CC1)CC(F)(F)F
InChI	1/C23H28F3N5O2/c24-23(25,26)14-19(32)30-12-10-22(11-13-30)8-6-15(7-9-22)17-2-1-3-18-27-21(29-31(17)18)28-20(33)16-4-5-16/h1-3,15-16H,4-14H2,(H,28,29,33)/f/h28H
InChI_3D	1S/C23H28F3N5O2/c24-23(25,26)14-19(32)30-12-10-22(11-13-30)8-6-15(7-9-22)17-2-1-3-18-27-21(29-31(17)18)28-20(33)16-4-5-16/h1-3,15-16H,4-14H2,(H,28,29,33)
AuxInfo	1/1/N:4,5,3,11,12,9,10,13,14,15,16,17,18,22,19,20,6,1,8,7,2,21,23,31,32,33,24,28,25,27,26,30,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(24,25,26)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;;s15;s16;s6s9s10;s7s11s12;s13s14s15s16;s8;s22;d1s2;d2;s1s6s25;s8s17s18;s2s7;d7;d8;s23;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;s22;s22;s28;/rC:1.9468,2.748,0;.5689,3.618,0;2.8922,2.4051,0;3.0565,1.4129,0;2.2829,.77,0;1.3452,1.1193,0;.2763,5.3251,0;-5.0306,.0046,0;-.5075,-.8672,0;-.4999,.8724,0;.2842,6.8591,0;-.6997,7.0378,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-.3629,6.0942,0;-2.0075,.0084,0;-5.5318,.8699,0;-6.033,1.7353,0;1.5738,3.6834,0;.3207,2.6419,0;1.1723,2.1043,0;-4.0306,.006,0;-.0702,4.3871,0;1.2619,5.4941,0;-5.5294,-.8621,0;-6.8983,1.2341,0;-5.1677,2.2365,0;-6.5342,2.6006,0;3.2768,2.7247,0;3.525,1.2384,0;2.3668,.2771,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;.4575,7.3282,0;.7161,6.6072,0;-1.1926,6.9539,0;-.697,7.5378,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3814,-.3233,0;-.7972,5.8466,0;-5.9645,.6193,0;-5.0991,1.1205,0;-.563,4.3026,0;
Duplicates	CHEMBL5195430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195430.sdf