CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190243 (2532426)

Formula C₃₂H₃₈FN₅O₃

MW 559.68

InChIKey XUWUKXRBHHAXLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 8

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 1

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 6.88

logP 6.8119

PSA 98.15

MR 151.707

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.87478

PM7_Total_Energy_ev -6719.5795

PM7_Electronic_Energy_ev -69478.72403

PM7_Dipole_Debye 6.23579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 558.17

PM7_COSMO_Volue_cubic_ang 679.19

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 2.9928853799392097

OPENEYE_Name ~{N}-[[4-(5-~{tert}-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-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(C)(C)C)c7nnc(o7)C8CC8

Canonical_SMILES O=C([C@]12C[C@](C1)(C2)F)N(c1cccc(c1)c1nnc(o1)C1CC1)C[C@]12CC[C@](CC1)(CC2)c1noc(n1)C(C)(C)C

InChI 1/C32H38FN5O3/c1-28(2,3)26-34-25(37-41-26)30-12-9-29(10-13-30,11-14-30)19-38(27(39)31-16-32(33,17-31)18-31)22-6-4-5-21(15-22)24-36-35-23(40-24)20-7-8-20/h4-6,15,20H,7-14,16-19H2,1-3H3

InChI_3D 1S/C32H38FN5O3/c1-28(2,3)26-34-25(37-41-26)30-12-9-29(10-13-30,11-14-30)19-38(27(39)31-16-32(33,17-31)18-31)22-6-4-5-21(15-22)24-36-35-23(40-24)20-7-8-20/h4-6,15,20H,7-14,16-19H2,1-3H3/t29-,30+,31-,32+

AuxInfo 1/0/N:28,29,30,1,2,3,12,13,17,18,19,14,15,16,4,20,21,22,31,23,5,6,9,7,8,10,11,32,26,24,25,27,41,34,36,33,35,37,38,39,40/E:(1,2,3)(7,8)(9,10,11)(12,13,14)(16,17,18)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;;;;s14;s15;s16;;;;s9s12s13;s8s14s15s16;s11s20s21s22;s17s18s19;s20s21s22;;;;s26;s10s28s29s30;d7;s8d10;d8;d9s33;s6s11s31;d11;s7s9;s10s35;s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:2.6475,-.0579,0;1.6947,-.3614,0;2.8593,.9248,0;1.1633,1.2903,0;.9515,.3077,0;2.1183,1.6038,0;;-1.9749,6.4789,0;-1.6198,0,0;-3.4511,7.1404,0;3.2809,2.8877,0;-2.4327,1.3009,0;-3.3598,.9263,0;-1.25,4.8078,0;.094,6.2391,0;-1.5318,4.4439,0;-.2288,3.845,0;1.134,5.2973,0;-.4917,3.502,0;4.2156,.0218,0;5.5554,1.5012,0;6.2252,2.2409,0;-2.571,.3086,0;-1.2337,5.8077,0;4.5781,1.713,0;.8465,3.9239,0;5.8628,.5496,0;-4.5513,6.2518,0;-4.3398,8.2406,0;-5.4399,7.3519,0;1.5878,3.2526,0;-4.4455,7.2462,0;-.3118,-.9518,0;-2.9549,6.2723,0;-1.8662,7.4746,0;-1.3133,-.9518,0;2.329,2.5814,0;3.4916,3.8652,0;-.8125,.5908,0;-2.7831,7.885,0;6.604,-.1216,0;3.0177,-.394,0;1.5893,-.8502,0;3.3358,1.0765,0;.7917,1.6248,0;-2.5368,1.7899,0;-1.933,1.3188,0;-3.7316,.5919,0;-3.6247,1.3504,0;-1.4938,4.3713,0;-1.7328,4.9377,0;-.1403,6.6808,0;.4886,6.5462,0;-1.7983,4.0208,0;-1.9945,4.6334,0;-.0713,3.3704,0;-.6504,3.5762,0;1.3993,5.7211,0;1.5978,5.1105,0;-.26,3.059,0;-.8872,3.1961,0;4.2836,-.4736,0;3.716,.0404,0;5.5745,2.0008,0;6.0507,1.5695,0;6.1572,2.7362,0;6.7249,2.2222,0;-2.8059,-.1328,0;-4.0541,6.1989,0;-5.0485,6.3046,0;-4.6042,5.7546,0;-4.837,8.2934,0;-3.8426,8.1877,0;-4.2869,8.7378,0;-5.4928,6.8547,0;-5.387,7.8491,0;-5.9371,7.4048,0;1.2521,2.882,0;1.9234,3.6233,0;

Duplicates CHEMBL5190243

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190243.sdf

Formula	C₃₂H₃₈FN₅O₃
MW	559.68
InChIKey	XUWUKXRBHHAXLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	8
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	1
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	6.88
logP	6.8119
PSA	98.15
MR	151.707
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.87478
PM7_Total_Energy_ev	-6719.5795
PM7_Electronic_Energy_ev	-69478.72403
PM7_Dipole_Debye	6.23579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	558.17
PM7_COSMO_Volue_cubic_ang	679.19
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	2.9928853799392097
OPENEYE_Name	~{N}-[[4-(5-~{tert}-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-~{N}-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-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(C)(C)C)c7nnc(o7)C8CC8
Canonical_SMILES	O=C([C@]12C[C@](C1)(C2)F)N(c1cccc(c1)c1nnc(o1)C1CC1)C[C@]12CC[C@](CC1)(CC2)c1noc(n1)C(C)(C)C
InChI	1/C32H38FN5O3/c1-28(2,3)26-34-25(37-41-26)30-12-9-29(10-13-30,11-14-30)19-38(27(39)31-16-32(33,17-31)18-31)22-6-4-5-21(15-22)24-36-35-23(40-24)20-7-8-20/h4-6,15,20H,7-14,16-19H2,1-3H3
InChI_3D	1S/C32H38FN5O3/c1-28(2,3)26-34-25(37-41-26)30-12-9-29(10-13-30,11-14-30)19-38(27(39)31-16-32(33,17-31)18-31)22-6-4-5-21(15-22)24-36-35-23(40-24)20-7-8-20/h4-6,15,20H,7-14,16-19H2,1-3H3/t29-,30+,31-,32+
AuxInfo	1/0/N:28,29,30,1,2,3,12,13,17,18,19,14,15,16,4,20,21,22,31,23,5,6,9,7,8,10,11,32,26,24,25,27,41,34,36,33,35,37,38,39,40/E:(1,2,3)(7,8)(9,10,11)(12,13,14)(16,17,18)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;;s12;;;;s14;s15;s16;;;;s9s12s13;s8s14s15s16;s11s20s21s22;s17s18s19;s20s21s22;;;;s26;s10s28s29s30;d7;s8d10;d8;d9s33;s6s11s31;d11;s7s9;s10s35;s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:2.6475,-.0579,0;1.6947,-.3614,0;2.8593,.9248,0;1.1633,1.2903,0;.9515,.3077,0;2.1183,1.6038,0;;-1.9749,6.4789,0;-1.6198,0,0;-3.4511,7.1404,0;3.2809,2.8877,0;-2.4327,1.3009,0;-3.3598,.9263,0;-1.25,4.8078,0;.094,6.2391,0;-1.5318,4.4439,0;-.2288,3.845,0;1.134,5.2973,0;-.4917,3.502,0;4.2156,.0218,0;5.5554,1.5012,0;6.2252,2.2409,0;-2.571,.3086,0;-1.2337,5.8077,0;4.5781,1.713,0;.8465,3.9239,0;5.8628,.5496,0;-4.5513,6.2518,0;-4.3398,8.2406,0;-5.4399,7.3519,0;1.5878,3.2526,0;-4.4455,7.2462,0;-.3118,-.9518,0;-2.9549,6.2723,0;-1.8662,7.4746,0;-1.3133,-.9518,0;2.329,2.5814,0;3.4916,3.8652,0;-.8125,.5908,0;-2.7831,7.885,0;6.604,-.1216,0;3.0177,-.394,0;1.5893,-.8502,0;3.3358,1.0765,0;.7917,1.6248,0;-2.5368,1.7899,0;-1.933,1.3188,0;-3.7316,.5919,0;-3.6247,1.3504,0;-1.4938,4.3713,0;-1.7328,4.9377,0;-.1403,6.6808,0;.4886,6.5462,0;-1.7983,4.0208,0;-1.9945,4.6334,0;-.0713,3.3704,0;-.6504,3.5762,0;1.3993,5.7211,0;1.5978,5.1105,0;-.26,3.059,0;-.8872,3.1961,0;4.2836,-.4736,0;3.716,.0404,0;5.5745,2.0008,0;6.0507,1.5695,0;6.1572,2.7362,0;6.7249,2.2222,0;-2.8059,-.1328,0;-4.0541,6.1989,0;-5.0485,6.3046,0;-4.6042,5.7546,0;-4.837,8.2934,0;-3.8426,8.1877,0;-4.2869,8.7378,0;-5.4928,6.8547,0;-5.387,7.8491,0;-5.9371,7.4048,0;1.2521,2.882,0;1.9234,3.6233,0;
Duplicates	CHEMBL5190243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190243.sdf