CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189395_p0 (2531462)

Formula C₂₇H₂₁F₃N₆O₂

MW 518.5

InChIKey JCHPCYGJFBKVFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 4.52288

PSA 99.15

MR 138.1

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.33293

PM7_Total_Energy_ev -6701.58931

PM7_Electronic_Energy_ev -52199.20372

PM7_Dipole_Debye 3.53099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -1.912

PM7_COSMO_Area_square_ang 512.42

PM7_COSMO_Volue_cubic_ang 584.1

PM7_Electron_Affinity_ev 1.912

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.724

PM7_Electronigativity_ev 5.724

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 4.297504721930745

OPENEYE_Name 4-[[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2

InChI_3D 1S/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2

AuxInfo 1/0/N:2,3,7,8,4,5,6,9,10,11,24,25,22,23,1,12,26,13,16,14,15,17,18,19,20,21,27,36,37,38,28,29,30,31,33,32,34,35/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(28,29,30)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s18;s15;;;s22;s23;s16;s17;t1;s12d18;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s27;s27;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:9.3336,3.6205,0;8.4683,2.1217,0;7.603,3.6256,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;7.5971,1.6204,0;6.7318,3.1242,0;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;8.4669,3.1218,0;-3.2275,4.1133,0;.8675,.4975,0;6.7244,2.1191,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.8576,1.6204,0;-4.4556,6.8618,0;10.2004,4.1193,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;8.9013,1.8717,0;7.6045,4.1256,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;7.5978,1.1204,0;6.2998,3.3761,0;-5.1301,5.1815,0;-2.754,6.2432,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.107,1.187,0;5.6082,2.0537,0;

Duplicates CHEMBL5189395_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p0.sdf

Formula	C₂₇H₂₁F₃N₆O₂
MW	518.5
InChIKey	JCHPCYGJFBKVFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	4.52288
PSA	99.15
MR	138.1
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.33293
PM7_Total_Energy_ev	-6701.58931
PM7_Electronic_Energy_ev	-52199.20372
PM7_Dipole_Debye	3.53099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-1.912
PM7_COSMO_Area_square_ang	512.42
PM7_COSMO_Volue_cubic_ang	584.1
PM7_Electron_Affinity_ev	1.912
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.724
PM7_Electronigativity_ev	5.724
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	4.297504721930745
OPENEYE_Name	4-[[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2
InChI_3D	1S/C27H21F3N6O2/c28-27(29,30)22-8-5-20(6-9-22)24-33-25(38-34-24)23-10-7-21(16-32-23)26(37)36-13-11-35(12-14-36)17-19-3-1-18(15-31)2-4-19/h1-10,16H,11-14,17H2
AuxInfo	1/0/N:2,3,7,8,4,5,6,9,10,11,24,25,22,23,1,12,26,13,16,14,15,17,18,19,20,21,27,36,37,38,28,29,30,31,33,32,34,35/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(28,29,30)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;s3;d4;s5;d6;;s1s2d3;s4d5;s6d12;s7d8;s9d10;s11;s14;s18;s15;;;s22;s23;s16;s17;t1;s12d18;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s27;s27;s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:9.3336,3.6205,0;8.4683,2.1217,0;7.603,3.6256,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;7.5971,1.6204,0;6.7318,3.1242,0;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;8.4669,3.1218,0;-3.2275,4.1133,0;.8675,.4975,0;6.7244,2.1191,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.8576,1.6204,0;-4.4556,6.8618,0;10.2004,4.1193,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;8.9013,1.8717,0;7.6045,4.1256,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;7.5978,1.1204,0;6.2998,3.3761,0;-5.1301,5.1815,0;-2.754,6.2432,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.107,1.187,0;5.6082,2.0537,0;
Duplicates	CHEMBL5189395_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189395_p0.sdf