CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189617 (2531710)

Formula C₃₀H₃₂F₃N₅O₃

MW 567.61

InChIKey PYINNISTIKTCGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 6.3803

PSA 94.24

MR 144.072

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.07195

PM7_Total_Energy_ev -7325.02009

PM7_Electronic_Energy_ev -69156.27085

PM7_Dipole_Debye 2.46897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 536.35

PM7_COSMO_Volue_cubic_ang 651.59

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 3.3111966787752984

OPENEYE_Name ~{N}-[[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(2-ethoxypyrimidin-5-yl)phenyl]-3-fluoro-bicyclo[1.1.1]pentane-1-carboxamide

SMILES c1cc(cc(c1)N(C(=O)C23CC(C2)(C3)F)CC45CCC(CC4)(CC5)c6nc(on6)C(F)F)c7cnc(nc7)OCC

Canonical_SMILES CCOc1ncc(cn1)c1cccc(c1)N(C(=O)[C@]12C[C@](C1)(C2)F)C[C@]12CC[C@](CC1)(CC2)c1noc(n1)C(F)F

InChI 1/C30H32F3N5O3/c1-2-40-26-34-13-20(14-35-26)19-4-3-5-21(12-19)38(25(39)29-15-30(33,16-29)17-29)18-27-6-9-28(10-7-27,11-8-27)24-36-23(22(31)32)41-37-24/h3-5,12-14,22H,2,6-11,15-18H2,1H3

InChI_3D 1S/C30H32F3N5O3/c1-2-40-26-34-13-20(14-35-26)19-4-3-5-21(12-19)38(25(39)29-15-30(33,16-29)17-29)18-27-6-9-28(10-7-27,11-8-27)24-36-23(22(31)32)41-37-24/h3-5,12-14,22H,2,6-11,15-18H2,1H3/t27-,28+,29-,30+

AuxInfo 1/0/N:27,29,1,2,3,17,18,19,14,15,16,4,5,6,20,21,22,28,7,8,9,30,11,10,13,12,25,23,24,26,40,41,39,31,32,33,34,35,36,38,37/E:(6,7,8)(9,10,11)(13,14)(15,16,17)(31,32)(34,35)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6s7;d3s4;;;;;;;;s14;s15;s16;;;;s10s14s15s16;s13s20s21s22;s17s18s19;s20s21s22;;s25;s27;s11;s5d12;d6s12;s10d11;d10;s9s13s28;d13;s11s34;s12s29;s26;s30;s30;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s27;s28;s28;s29;s29;s30;/rC:-1.7286,-2.0062,0;-.8654,-1.5012,0;-2.6005,-1.5061,0;-1.7373,-.0011,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;-2.6093,-.501,0;-3.4932,5.803,0;-2.997,7.3426,0;1.7348,1.0051,0;-4.3413,-.5059,0;-2.7364,4.146,0;-4.6994,4.105,0;-2.2774,4.1119,0;-2.7042,2.7429,0;-4.6954,2.7019,0;-2.2734,2.7088,0;-2.837,-3.1182,0;-4.8329,-3.1239,0;-5.8308,-3.1267,0;-3.4904,4.803,0;-4.3364,-2.2559,0;-3.4824,1.9966,0;-4.3315,-3.9891,0;2.608,3.5026,0;-3.4796,.9966,0;2.6052,2.5026,0;-2.4102,8.1523,0;.8674,1.5126,0;1.7348,0,0;-2.6839,6.3929,0;-4.3059,6.3884,0;-3.4767,-.0034,0;-5.2088,-.0083,0;-3.9973,7.3444,0;2.6023,1.5026,0;-4.3286,-4.9891,0;-1.6004,7.5655,0;-3.2199,8.7391,0;-1.7264,-2.5062,0;-.4317,-1.75,0;-3.0321,-1.7586,0;-1.7372,.4989,0;-.4337,1.2538,0;.8674,-.9976,0;-2.2488,4.0351,0;-2.5099,4.5917,0;-4.8708,4.5747,0;-5.1916,4.0173,0;-1.7847,4.0269,0;-2.1086,4.5825,0;-2.457,2.3083,0;-2.2223,2.8763,0;-5.1879,2.7883,0;-4.867,2.2323,0;-2.0992,2.2401,0;-1.7814,2.798,0;-2.5144,-3.5002,0;-2.5166,-2.7344,0;-5.217,-2.8037,0;-5.2152,-3.4462,0;-6.1535,-2.7447,0;-6.1513,-3.5105,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;-3.9796,.9952,0;-2.9796,.998,0;3.1052,2.5011,0;2.1052,2.504,0;-2.1168,8.5572,0;

Duplicates CHEMBL5189617

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189617.sdf

Formula	C₃₀H₃₂F₃N₅O₃
MW	567.61
InChIKey	PYINNISTIKTCGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	6.3803
PSA	94.24
MR	144.072
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.07195
PM7_Total_Energy_ev	-7325.02009
PM7_Electronic_Energy_ev	-69156.27085
PM7_Dipole_Debye	2.46897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	536.35
PM7_COSMO_Volue_cubic_ang	651.59
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	3.3111966787752984
OPENEYE_Name	~{N}-[[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(2-ethoxypyrimidin-5-yl)phenyl]-3-fluoro-bicyclo[1.1.1]pentane-1-carboxamide
SMILES	c1cc(cc(c1)N(C(=O)C23CC(C2)(C3)F)CC45CCC(CC4)(CC5)c6nc(on6)C(F)F)c7cnc(nc7)OCC
Canonical_SMILES	CCOc1ncc(cn1)c1cccc(c1)N(C(=O)[C@]12C[C@](C1)(C2)F)C[C@]12CC[C@](CC1)(CC2)c1noc(n1)C(F)F
InChI	1/C30H32F3N5O3/c1-2-40-26-34-13-20(14-35-26)19-4-3-5-21(12-19)38(25(39)29-15-30(33,16-29)17-29)18-27-6-9-28(10-7-27,11-8-27)24-36-23(22(31)32)41-37-24/h3-5,12-14,22H,2,6-11,15-18H2,1H3
InChI_3D	1S/C30H32F3N5O3/c1-2-40-26-34-13-20(14-35-26)19-4-3-5-21(12-19)38(25(39)29-15-30(33,16-29)17-29)18-27-6-9-28(10-7-27,11-8-27)24-36-23(22(31)32)41-37-24/h3-5,12-14,22H,2,6-11,15-18H2,1H3/t27-,28+,29-,30+
AuxInfo	1/0/N:27,29,1,2,3,17,18,19,14,15,16,4,5,6,20,21,22,28,7,8,9,30,11,10,13,12,25,23,24,26,40,41,39,31,32,33,34,35,36,38,37/E:(6,7,8)(9,10,11)(13,14)(15,16,17)(31,32)(34,35)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6s7;d3s4;;;;;;;;s14;s15;s16;;;;s10s14s15s16;s13s20s21s22;s17s18s19;s20s21s22;;s25;s27;s11;s5d12;d6s12;s10d11;d10;s9s13s28;d13;s11s34;s12s29;s26;s30;s30;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s27;s28;s28;s29;s29;s30;/rC:-1.7286,-2.0062,0;-.8654,-1.5012,0;-2.6005,-1.5061,0;-1.7373,-.0011,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;-2.6093,-.501,0;-3.4932,5.803,0;-2.997,7.3426,0;1.7348,1.0051,0;-4.3413,-.5059,0;-2.7364,4.146,0;-4.6994,4.105,0;-2.2774,4.1119,0;-2.7042,2.7429,0;-4.6954,2.7019,0;-2.2734,2.7088,0;-2.837,-3.1182,0;-4.8329,-3.1239,0;-5.8308,-3.1267,0;-3.4904,4.803,0;-4.3364,-2.2559,0;-3.4824,1.9966,0;-4.3315,-3.9891,0;2.608,3.5026,0;-3.4796,.9966,0;2.6052,2.5026,0;-2.4102,8.1523,0;.8674,1.5126,0;1.7348,0,0;-2.6839,6.3929,0;-4.3059,6.3884,0;-3.4767,-.0034,0;-5.2088,-.0083,0;-3.9973,7.3444,0;2.6023,1.5026,0;-4.3286,-4.9891,0;-1.6004,7.5655,0;-3.2199,8.7391,0;-1.7264,-2.5062,0;-.4317,-1.75,0;-3.0321,-1.7586,0;-1.7372,.4989,0;-.4337,1.2538,0;.8674,-.9976,0;-2.2488,4.0351,0;-2.5099,4.5917,0;-4.8708,4.5747,0;-5.1916,4.0173,0;-1.7847,4.0269,0;-2.1086,4.5825,0;-2.457,2.3083,0;-2.2223,2.8763,0;-5.1879,2.7883,0;-4.867,2.2323,0;-2.0992,2.2401,0;-1.7814,2.798,0;-2.5144,-3.5002,0;-2.5166,-2.7344,0;-5.217,-2.8037,0;-5.2152,-3.4462,0;-6.1535,-2.7447,0;-6.1513,-3.5105,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;-3.9796,.9952,0;-2.9796,.998,0;3.1052,2.5011,0;2.1052,2.504,0;-2.1168,8.5572,0;
Duplicates	CHEMBL5189617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189617.sdf