CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08307_t1 (7891)

Formula C₁₄H₉F₃NO₅

MW 328.23

InChIKey PMHVFNYNPNKNRO-BDHOKSFJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.728

PSA 100.19

MR 74.2498

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.4715

PM7_Total_Energy_ev -4900.60837

PM7_Electronic_Energy_ev -30735.31499

PM7_Dipole_Debye 7.52204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.184

PM7_LUMO_Energy_ev 1.694

PM7_COSMO_Area_square_ang 292.31

PM7_COSMO_Volue_cubic_ang 337.49

PM7_Electron_Affinity_ev -1.694

PM7_Ionization_Energy_ev 5.184

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -1.745

PM7_Electronigativity_ev 1.745

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 0.4427195405641175

OPENEYE_Name (2,6-dioxocyclohexylidene)-[2-nitro-4-(trifluoromethyl)phenyl]methanolate

SMILES c1cc(cc(c1C(=C2C(=O)CCCC2=O)[O-])N(=O)=O)C(F)(F)F

Canonical_SMILES O=C1CCCC(=O)C1=C(c1ccc(cc1N(=O)=O)C(F)(F)F)O

InChI 1/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2/p-1/fC14H9F3NO5/h21h/q-1

InChI_3D 1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2

AuxInfo 1/1/N:13,11,12,2,1,3,5,4,6,8,9,7,10,14,21,22,23,15,17,18,20,16,19/E:(2,3)(10,11)(15,16,17)(19,20)(22,23)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCCCNOOOOO-FFFHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;s4d7;s8;s9;s11s12;s5;s6;d15;d8;d9;d15;s10;s14;s14;s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-3.2443,.8707,0;-4.1162,2.3706,0;-2.3856,2.3732,0;-4.1134,.3655,0;-4.9853,1.8655,0;-4.9882,.8603,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-2.3761,.3745,0;-4.1177,3.3706,0;.866,3.5104,0;-2.3886,3.3732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.7901,-.0159,0;-4.4321,-.0197,0;-5.4778,1.7791,0;-5.1568,2.3352,0;-5.1569,.3897,0;-5.4807,.9467,0;

Duplicates DB08307_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t1.sdf

Formula	C₁₄H₉F₃NO₅
MW	328.23
InChIKey	PMHVFNYNPNKNRO-BDHOKSFJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.728
PSA	100.19
MR	74.2498
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.4715
PM7_Total_Energy_ev	-4900.60837
PM7_Electronic_Energy_ev	-30735.31499
PM7_Dipole_Debye	7.52204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.184
PM7_LUMO_Energy_ev	1.694
PM7_COSMO_Area_square_ang	292.31
PM7_COSMO_Volue_cubic_ang	337.49
PM7_Electron_Affinity_ev	-1.694
PM7_Ionization_Energy_ev	5.184
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-1.745
PM7_Electronigativity_ev	1.745
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	0.4427195405641175
OPENEYE_Name	(2,6-dioxocyclohexylidene)-[2-nitro-4-(trifluoromethyl)phenyl]methanolate
SMILES	c1cc(cc(c1C(=C2C(=O)CCCC2=O)[O-])N(=O)=O)C(F)(F)F
Canonical_SMILES	O=C1CCCC(=O)C1=C(c1ccc(cc1N(=O)=O)C(F)(F)F)O
InChI	1/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2/p-1/fC14H9F3NO5/h21h/q-1
InChI_3D	1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2
AuxInfo	1/1/N:13,11,12,2,1,3,5,4,6,8,9,7,10,14,21,22,23,15,17,18,20,16,19/E:(2,3)(10,11)(15,16,17)(19,20)(22,23)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCCCNOOOOO-FFFHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;s4d7;s8;s9;s11s12;s5;s6;d15;d8;d9;d15;s10;s14;s14;s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-3.2443,.8707,0;-4.1162,2.3706,0;-2.3856,2.3732,0;-4.1134,.3655,0;-4.9853,1.8655,0;-4.9882,.8603,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-2.3761,.3745,0;-4.1177,3.3706,0;.866,3.5104,0;-2.3886,3.3732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.7901,-.0159,0;-4.4321,-.0197,0;-5.4778,1.7791,0;-5.1568,2.3352,0;-5.1569,.3897,0;-5.4807,.9467,0;
Duplicates	DB08307_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t1.sdf