CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189463_p0 (2531537)

Formula C₂₄H₂₁F₃N₆O₃S

MW 530.53

InChIKey ZWDWHVRLANZWRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 4.03

PSA 125.72

MR 135.545

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.478

PM7_Total_Energy_ev -6804.90931

PM7_Electronic_Energy_ev -52234.28149

PM7_Dipole_Debye 6.37792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 509.87

PM7_COSMO_Volue_cubic_ang 576.29

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -5.5555

PM7_Electronigativity_ev 5.5555

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 4.08626774129485

OPENEYE_Name [6-(3-thiazol-5-yl-1,2,4-oxadiazol-5-yl)-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

SMILES c1cc(ncc1C(=O)N2CCN(CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5cncs5

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1cncs1)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C24H21F3N6O3S/c25-24(26,27)14-35-18-4-1-16(2-5-18)13-32-7-9-33(10-8-32)23(34)17-3-6-19(29-11-17)22-30-21(31-36-22)20-12-28-15-37-20/h1-6,11-12,15H,7-10,13-14H2

InChI_3D 1S/C24H21F3N6O3S/c25-24(26,27)14-35-18-4-1-16(2-5-18)13-32-7-9-33(10-8-32)23(34)17-3-6-19(29-11-17)22-30-21(31-36-22)20-12-28-15-37-20/h1-6,11-12,15H,7-10,13-14H2

AuxInfo 1/0/N:2,3,1,4,5,6,20,21,18,19,7,8,22,23,9,11,10,12,13,14,15,16,17,24,34,35,36,25,26,27,28,30,29,31,33,32,37/E:(1,2)(4,5)(7,8)(9,10)(25,26,27)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1d7;s2d3;s4d5;s6;d8;s14;s13;s10;;;s18;s19;s11;;s23;s8d9;s7d13;s15d16;d15;s17s18s19;s20s21s22;d17;s16s28;s12s23;s24;s24;s24;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;.8675,1.5027,0;-2.726,4.9785,0;-4.3124,5.3159,0;.8675,.4975,0;6.7244,2.1191,0;8.4669,3.1218,0;-.8675,1.5027,0;-3.2275,4.1133,0;-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;9.3351,4.6205,0;9.3365,5.6205,0;-3.3968,5.7221,0;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;9.3336,3.6205,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-4.2068,4.317,0;0,-.5,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.2288,5.0306,0;-4.7453,5.5661,0;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;9.8351,4.6198,0;8.8351,4.6212,0;

Duplicates CHEMBL5189463_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p0.sdf

Formula	C₂₄H₂₁F₃N₆O₃S
MW	530.53
InChIKey	ZWDWHVRLANZWRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	4.03
PSA	125.72
MR	135.545
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.478
PM7_Total_Energy_ev	-6804.90931
PM7_Electronic_Energy_ev	-52234.28149
PM7_Dipole_Debye	6.37792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	509.87
PM7_COSMO_Volue_cubic_ang	576.29
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-5.5555
PM7_Electronigativity_ev	5.5555
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	4.08626774129485
OPENEYE_Name	[6-(3-thiazol-5-yl-1,2,4-oxadiazol-5-yl)-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILES	c1cc(ncc1C(=O)N2CCN(CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5cncs5
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1cncs1)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C24H21F3N6O3S/c25-24(26,27)14-35-18-4-1-16(2-5-18)13-32-7-9-33(10-8-32)23(34)17-3-6-19(29-11-17)22-30-21(31-36-22)20-12-28-15-37-20/h1-6,11-12,15H,7-10,13-14H2
InChI_3D	1S/C24H21F3N6O3S/c25-24(26,27)14-35-18-4-1-16(2-5-18)13-32-7-9-33(10-8-32)23(34)17-3-6-19(29-11-17)22-30-21(31-36-22)20-12-28-15-37-20/h1-6,11-12,15H,7-10,13-14H2
AuxInfo	1/0/N:2,3,1,4,5,6,20,21,18,19,7,8,22,23,9,11,10,12,13,14,15,16,17,24,34,35,36,25,26,27,28,30,29,31,33,32,37/E:(1,2)(4,5)(7,8)(9,10)(25,26,27)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1d7;s2d3;s4d5;s6;d8;s14;s13;s10;;;s18;s19;s11;;s23;s8d9;s7d13;s15d16;d15;s17s18s19;s20s21s22;d17;s16s28;s12s23;s24;s24;s24;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;.8675,1.5027,0;-2.726,4.9785,0;-4.3124,5.3159,0;.8675,.4975,0;6.7244,2.1191,0;8.4669,3.1218,0;-.8675,1.5027,0;-3.2275,4.1133,0;-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;9.3351,4.6205,0;9.3365,5.6205,0;-3.3968,5.7221,0;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;9.3336,3.6205,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-4.2068,4.317,0;0,-.5,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.2288,5.0306,0;-4.7453,5.5661,0;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;9.8351,4.6198,0;8.8351,4.6212,0;
Duplicates	CHEMBL5189463_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p0.sdf