CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5116_t0 (2161)

Formula C₁₃H₇F₃N₂O₅

MW 328.21

InChIKey HHMCAJWVGYGUEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 5.1433

PSA 108.55

MR 72.443

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.07799

PM7_Total_Energy_ev -4930.75119

PM7_Electronic_Energy_ev -29048.26418

PM7_Dipole_Debye 3.61622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev -2.035

PM7_COSMO_Area_square_ang 300.92

PM7_COSMO_Volue_cubic_ang 327.81

PM7_Electron_Affinity_ev 2.035

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -6.369

PM7_Electronigativity_ev 6.369

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 4.679760152284264

OPENEYE_Name 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene

SMILES c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cc(ccc1Oc1ccc(cc1)[N](=O)O)C(F)(F)F

InChI 1/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H

InChI_3D 1S/C13H9F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H,(H,19,20)(H,21,22)

AuxInfo 1/0/N:1,2,3,5,6,4,7,8,9,11,10,12,13,21,22,23,14,15,16,18,17,19,20/E:(2,3)(4,5)(14,15,16)(19,20)(21,22)/CRV:17.5,18.5/rA:30nCCCCCCCCCCCCCN+N+O-O-OOOFFFHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s5d6;s4d10;s8;s9;s10;s14;s15;d14;d15;s11s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;/rC:-.8675,.4975,0;-3.2595,3.8906,0;-2.392,5.3931,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,.4975,0;;-3.2566,4.8906,0;.8675,1.5027,0;-1.5155,3.8854,0;0,2.0104,0;0,-1,0;-4.1226,5.3906,0;1.735,2.0001,0;-4.1226,6.3906,0;1.7379,3.0001,0;-4.9887,4.8906,0;2.5995,1.4976,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-3.6929,3.6412,0;-2.3927,5.8931,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;1.3001,.2469,0;

Duplicates ChEBI5116_t0;ChEBI5116_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5116_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5116_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5116_t0.sdf

Formula	C₁₃H₇F₃N₂O₅
MW	328.21
InChIKey	HHMCAJWVGYGUEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	5.1433
PSA	108.55
MR	72.443
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.07799
PM7_Total_Energy_ev	-4930.75119
PM7_Electronic_Energy_ev	-29048.26418
PM7_Dipole_Debye	3.61622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	-2.035
PM7_COSMO_Area_square_ang	300.92
PM7_COSMO_Volue_cubic_ang	327.81
PM7_Electron_Affinity_ev	2.035
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-6.369
PM7_Electronigativity_ev	6.369
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	4.679760152284264
OPENEYE_Name	2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
SMILES	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc(ccc1Oc1ccc(cc1)[N](=O)O)C(F)(F)F
InChI	1/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
InChI_3D	1S/C13H9F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H,(H,19,20)(H,21,22)
AuxInfo	1/0/N:1,2,3,5,6,4,7,8,9,11,10,12,13,21,22,23,14,15,16,18,17,19,20/E:(2,3)(4,5)(14,15,16)(19,20)(21,22)/CRV:17.5,18.5/rA:30nCCCCCCCCCCCCCN+N+O-O-OOOFFFHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s5d6;s4d10;s8;s9;s10;s14;s15;d14;d15;s11s12;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;/rC:-.8675,.4975,0;-3.2595,3.8906,0;-2.392,5.3931,0;-.8675,1.5027,0;-2.389,3.388,0;-1.5215,4.8905,0;.8675,.4975,0;;-3.2566,4.8906,0;.8675,1.5027,0;-1.5155,3.8854,0;0,2.0104,0;0,-1,0;-4.1226,5.3906,0;1.735,2.0001,0;-4.1226,6.3906,0;1.7379,3.0001,0;-4.9887,4.8906,0;2.5995,1.4976,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-3.6929,3.6412,0;-2.3927,5.8931,0;-1.3012,1.7514,0;-2.3905,2.888,0;-1.0892,5.1418,0;1.3001,.2469,0;
Duplicates	ChEBI5116_t0;ChEBI5116_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5116_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5116_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5116_t0.sdf