CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189463_p7 (2531538)

Formula C₂₄H₂₂F₃N₆O₃S

MW 531.54

InChIKey ZWDWHVRLANZWRQ-VEMAOFAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 4.2442

PSA 126.92

MR 136.507

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.41347

PM7_Total_Energy_ev -6811.93857

PM7_Electronic_Energy_ev -52885.26228

PM7_Dipole_Debye 15.61922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.128

PM7_LUMO_Energy_ev -4.225

PM7_COSMO_Area_square_ang 509.95

PM7_COSMO_Volue_cubic_ang 581.4

PM7_Electron_Affinity_ev 4.225

PM7_Ionization_Energy_ev 11.128

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -7.6765

PM7_Electronigativity_ev 7.6765

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 8.536672787193973

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

SMILES c1cc(ncc1C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5cncs5

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1cncs1)N1CC[NH+](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/p+1/fC24H22F3N6O3S/h32H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-2.726,4.9785,0;-4.3124,5.3159,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-.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;5.5886,2.7664,0;6.3153,7.3013,0;5.6722,8.067,0;-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;6.9585,6.5356,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.2068,4.317,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-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;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;

Duplicates CHEMBL5189463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p7.sdf

Formula	C₂₄H₂₂F₃N₆O₃S
MW	531.54
InChIKey	ZWDWHVRLANZWRQ-VEMAOFAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	4.2442
PSA	126.92
MR	136.507
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.41347
PM7_Total_Energy_ev	-6811.93857
PM7_Electronic_Energy_ev	-52885.26228
PM7_Dipole_Debye	15.61922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.128
PM7_LUMO_Energy_ev	-4.225
PM7_COSMO_Area_square_ang	509.95
PM7_COSMO_Volue_cubic_ang	581.4
PM7_Electron_Affinity_ev	4.225
PM7_Ionization_Energy_ev	11.128
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-7.6765
PM7_Electronigativity_ev	7.6765
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	8.536672787193973
OPENEYE_Name	[6-(3-thiazol-5-yl-1,2,4-oxadiazol-5-yl)-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(ncc1C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5cncs5
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1cncs1)N1CC[NH+](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/p+1/fC24H22F3N6O3S/h32H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;5.2848,4.4701,0;6.9154,3.8775,0;5.6281,5.4149,0;7.2588,4.8222,0;-.8675,.4975,0;.8675,1.5027,0;-2.726,4.9785,0;-4.3124,5.3159,0;.8675,.4975,0;5.9302,3.7062,0;6.6169,5.5957,0;-.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;5.5886,2.7664,0;6.3153,7.3013,0;5.6722,8.067,0;-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;6.9585,6.5356,0;4.9064,7.4239,0;6.4379,8.7102,0;5.029,8.8328,0;-4.2068,4.317,0;0,-.5,0;4.7926,4.3823,0;7.2365,3.4941,0;5.3054,5.7968,0;7.7514,4.9078,0;-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;6.0585,2.5956,0;5.1187,2.9372,0;6.6982,7.6229,0;5.9324,6.9797,0;5.483,1.0331,0;
Duplicates	CHEMBL5189463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189463_p7.sdf