CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197087_t0 (2539939)

Formula C₁₅H₉F₃N₄O₅

MW 382.26

InChIKey VJWVLUPBDFQKRH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 1.82

logP 3.9921

PSA 130.82

MR 81.7267

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.93918

PM7_Total_Energy_ev -5577.00693

PM7_Electronic_Energy_ev -35214.82431

PM7_Dipole_Debye 3.91787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev -2.084

PM7_COSMO_Area_square_ang 360.16

PM7_COSMO_Volue_cubic_ang 385.75

PM7_Electron_Affinity_ev 2.084

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -6.247

PM7_Electronigativity_ev 6.247

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 4.687125750660582

OPENEYE_Name 5-nitro-~{N}-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide

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

Canonical_SMILES O=C(c1ccc(o1)[N](=O)O)NCc1nnc(o1)c1ccc(cc1)C(F)(F)F

InChI 1/C15H9F3N4O5/c16-15(17,18)9-3-1-8(2-4-9)14-21-20-11(27-14)7-19-13(23)10-5-6-12(26-10)22(24)25/h1-6H,7H2,(H,19,23)/f/h19H

InChI_3D 1S/C15H10F3N4O5/c16-15(17,18)9-3-1-8(2-4-9)14-21-20-11(27-14)7-19-13(23)10-5-6-12(26-10)22(24)25/h1-6H,7H2,(H,19,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,14,7,8,9,12,10,13,11,15,25,26,27,18,17,16,19,21,20,22,23,24/E:(1,2)(3,4)(16,17,18)(24,25)/F:m/E:m/CRV:22.5/rA:36nCCCCCCCCCCCCCCCNNNN+O-OOOOFFFHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;;s9;s12;s8;d11;d12s16;s13s14;s10;s19;d13;d19;s9s10;s11s12;s15;s15;s15;s1;s2;s3;s4;s5;s6;s14;s14;s18;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.5227,1.2082,0;-6.5242,1.2082,0;.9515,.3077,0;2.8644,.9263,0;-5.2162,.2564,0;-6.836,.2564,0;;-1.6198,0,0;-4.265,-.0522,0;-2.571,.3086,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;-7.7875,-.0512,0;-7.9968,-1.0291,0;-4.0567,-1.0302,0;-8.5297,.6189,0;-6.0235,-.3344,0;-.8125,.5908,0;3.5082,2.1854,0;4.1235,.2824,0;4.7673,1.5416,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-5.2283,1.6124,0;-6.8176,1.6131,0;-2.7253,-.167,0;-2.4167,.7842,0;-3.6263,1.1063,0;

Duplicates CHEMBL5197087_t0;CHEMBL5197087_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197087_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197087_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197087_t0.sdf

Formula	C₁₅H₉F₃N₄O₅
MW	382.26
InChIKey	VJWVLUPBDFQKRH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	1.82
logP	3.9921
PSA	130.82
MR	81.7267
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.93918
PM7_Total_Energy_ev	-5577.00693
PM7_Electronic_Energy_ev	-35214.82431
PM7_Dipole_Debye	3.91787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	-2.084
PM7_COSMO_Area_square_ang	360.16
PM7_COSMO_Volue_cubic_ang	385.75
PM7_Electron_Affinity_ev	2.084
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-6.247
PM7_Electronigativity_ev	6.247
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	4.687125750660582
OPENEYE_Name	5-nitro-~{N}-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
SMILES	c1cc(ccc1c2nnc(o2)CNC(=O)c3ccc(o3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O=C(c1ccc(o1)[N](=O)O)NCc1nnc(o1)c1ccc(cc1)C(F)(F)F
InChI	1/C15H9F3N4O5/c16-15(17,18)9-3-1-8(2-4-9)14-21-20-11(27-14)7-19-13(23)10-5-6-12(26-10)22(24)25/h1-6H,7H2,(H,19,23)/f/h19H
InChI_3D	1S/C15H10F3N4O5/c16-15(17,18)9-3-1-8(2-4-9)14-21-20-11(27-14)7-19-13(23)10-5-6-12(26-10)22(24)25/h1-6H,7H2,(H,19,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,14,7,8,9,12,10,13,11,15,25,26,27,18,17,16,19,21,20,22,23,24/E:(1,2)(3,4)(16,17,18)(24,25)/F:m/E:m/CRV:22.5/rA:36nCCCCCCCCCCCCCCCNNNN+O-OOOOFFFHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;;s9;s12;s8;d11;d12s16;s13s14;s10;s19;d13;d19;s9s10;s11s12;s15;s15;s15;s1;s2;s3;s4;s5;s6;s14;s14;s18;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-5.5227,1.2082,0;-6.5242,1.2082,0;.9515,.3077,0;2.8644,.9263,0;-5.2162,.2564,0;-6.836,.2564,0;;-1.6198,0,0;-4.265,-.0522,0;-2.571,.3086,0;3.8159,1.2339,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;-7.7875,-.0512,0;-7.9968,-1.0291,0;-4.0567,-1.0302,0;-8.5297,.6189,0;-6.0235,-.3344,0;-.8125,.5908,0;3.5082,2.1854,0;4.1235,.2824,0;4.7673,1.5416,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-5.2283,1.6124,0;-6.8176,1.6131,0;-2.7253,-.167,0;-2.4167,.7842,0;-3.6263,1.1063,0;
Duplicates	CHEMBL5197087_t0;CHEMBL5197087_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197087_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197087_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197087_t0.sdf