CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188737_t0 (2530735)

Formula C₁₃H₆F₃N₃O₅

MW 341.21

InChIKey AIJJIAAAAYABFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.218

PSA 110.95

MR 71.3605

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.20292

PM7_Total_Energy_ev -5104.09375

PM7_Electronic_Energy_ev -29362.16749

PM7_Dipole_Debye 6.73733

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.976

PM7_LUMO_Energy_ev -2.12

PM7_COSMO_Area_square_ang 315.41

PM7_COSMO_Volue_cubic_ang 329.76

PM7_Electron_Affinity_ev 2.12

PM7_Ionization_Energy_ev 9.976

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -6.048

PM7_Electronigativity_ev 6.048

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 4.656097759674134

OPENEYE_Name 2-(5-nitro-2-furyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole

SMILES c1cc(ccc1c2nnc(o2)c3ccc(o3)[N+](=O)[O-])OC(F)(F)F

Canonical_SMILES FC(Oc1ccc(cc1)c1nnc(o1)c1ccc(o1)[N](=O)O)(F)F

InChI 1/C13H6F3N3O5/c14-13(15,16)24-8-3-1-7(2-4-8)11-17-18-12(23-11)9-5-6-10(22-9)19(20)21/h1-6H

InChI_3D 1S/C13H7F3N3O5/c14-13(15,16)24-8-3-1-7(2-4-8)11-17-18-12(23-11)9-5-6-10(22-9)19(20)21/h1-6H,(H,20,21)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,14,15,16,17,18,19,20,21/E:(1,2)(3,4)(14,15,16)(20,21)/CRV:19.5/rA:30nCCCCCCCCCCCCCNNN+O-OOOOFFFHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;s9;;d11;d12s14;s10;s16;d16;s9s10;s11s12;s8s13;s13;s13;s13;s1;s2;s3;s4;s5;s6;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.8775,1.2604,0;-3.879,1.2604,0;.9515,.3077,0;2.8644,.9263,0;-2.571,.3086,0;-4.1908,.3086,0;;-1.6198,0,0;4.7387,2.4426,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.1423,.0009,0;-5.3516,-.9769,0;-5.8845,.6711,0;-3.3783,-.2822,0;-.8125,.5908,0;4.5295,1.4647,0;3.7609,2.6518,0;5.7166,2.2333,0;4.948,3.4204,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.5831,1.6645,0;-4.1724,1.6653,0;

Duplicates CHEMBL5188737_t0;CHEMBL5188737_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188737_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188737_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188737_t0.sdf

Formula	C₁₃H₆F₃N₃O₅
MW	341.21
InChIKey	AIJJIAAAAYABFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.218
PSA	110.95
MR	71.3605
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.20292
PM7_Total_Energy_ev	-5104.09375
PM7_Electronic_Energy_ev	-29362.16749
PM7_Dipole_Debye	6.73733
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.976
PM7_LUMO_Energy_ev	-2.12
PM7_COSMO_Area_square_ang	315.41
PM7_COSMO_Volue_cubic_ang	329.76
PM7_Electron_Affinity_ev	2.12
PM7_Ionization_Energy_ev	9.976
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-6.048
PM7_Electronigativity_ev	6.048
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	4.656097759674134
OPENEYE_Name	2-(5-nitro-2-furyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILES	c1cc(ccc1c2nnc(o2)c3ccc(o3)[N+](=O)[O-])OC(F)(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)c1nnc(o1)c1ccc(o1)[N](=O)O)(F)F
InChI	1/C13H6F3N3O5/c14-13(15,16)24-8-3-1-7(2-4-8)11-17-18-12(23-11)9-5-6-10(22-9)19(20)21/h1-6H
InChI_3D	1S/C13H7F3N3O5/c14-13(15,16)24-8-3-1-7(2-4-8)11-17-18-12(23-11)9-5-6-10(22-9)19(20)21/h1-6H,(H,20,21)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,14,15,16,17,18,19,20,21/E:(1,2)(3,4)(14,15,16)(20,21)/CRV:19.5/rA:30nCCCCCCCCCCCCCNNN+O-OOOOFFFHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;s9;;d11;d12s14;s10;s16;d16;s9s10;s11s12;s8s13;s13;s13;s13;s1;s2;s3;s4;s5;s6;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.8775,1.2604,0;-3.879,1.2604,0;.9515,.3077,0;2.8644,.9263,0;-2.571,.3086,0;-4.1908,.3086,0;;-1.6198,0,0;4.7387,2.4426,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.1423,.0009,0;-5.3516,-.9769,0;-5.8845,.6711,0;-3.3783,-.2822,0;-.8125,.5908,0;4.5295,1.4647,0;3.7609,2.6518,0;5.7166,2.2333,0;4.948,3.4204,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.5831,1.6645,0;-4.1724,1.6653,0;
Duplicates	CHEMBL5188737_t0;CHEMBL5188737_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188737_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188737_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188737_t0.sdf