CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00348_t0 (332)

Formula C₁₄H₁₀F₃NO₅

MW 329.24

InChIKey OUBCNLGXQFSTLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

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 0.23

logP 3.1492

PSA 100.87

MR 71.201

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.21666

PM7_Total_Energy_ev -4911.54907

PM7_Electronic_Energy_ev -31129.72379

PM7_Dipole_Debye 2.8591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.815

PM7_LUMO_Energy_ev -2.067

PM7_COSMO_Area_square_ang 290.75

PM7_COSMO_Volue_cubic_ang 339.47

PM7_Electron_Affinity_ev 2.067

PM7_Ionization_Energy_ev 10.815

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -6.441

PM7_Electronigativity_ev 6.441

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 4.74239609053498

OPENEYE_Name 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

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

Canonical_SMILES O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N](=O)O)C(F)(F)F

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/h4-6,12H,1-3H2

InChI_3D 1S/C14H11F3NO5/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/h4-6,12H,1-3H2,(H,22,23)

AuxInfo 1/0/N:12,10,11,2,1,3,5,4,6,7,8,13,9,14,21,22,23,15,17,18,19,16,20/E:(2,3)(10,11)(15,16,17)(19,20)(22,23)/CRV:18.5/rA:33nCCCCCCCCCCCCCCN+O-OOOOFFFHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;s7;s8;s10s11;s7s8s9;s5;s6;s15;d7;d8;d9;d15;s14;s14;s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.5927,2.0649,0;-3.8887,.3463,0;-1.735,2.0001,0;-4.5782,2.2347,0;-4.8777,.5257,0;-5.2225,1.4699,0;-3.248,1.1207,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-2.9518,2.8325,0;-3.5458,-.5931,0;-1.7379,3.0001,0;.866,3.5104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.0112,2.4847,0;-4.4081,2.7049,0;-4.8792,.0257,0;-5.3702,.4393,0;-5.6555,1.2199,0;-5.5435,1.8532,0;-2.9247,.7392,0;

Duplicates DB00348_t0;DB00348_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00348_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00348_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00348_t0.sdf

Formula	C₁₄H₁₀F₃NO₅
MW	329.24
InChIKey	OUBCNLGXQFSTLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
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	0.23
logP	3.1492
PSA	100.87
MR	71.201
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.21666
PM7_Total_Energy_ev	-4911.54907
PM7_Electronic_Energy_ev	-31129.72379
PM7_Dipole_Debye	2.8591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.815
PM7_LUMO_Energy_ev	-2.067
PM7_COSMO_Area_square_ang	290.75
PM7_COSMO_Volue_cubic_ang	339.47
PM7_Electron_Affinity_ev	2.067
PM7_Ionization_Energy_ev	10.815
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-6.441
PM7_Electronigativity_ev	6.441
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	4.74239609053498
OPENEYE_Name	2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILES	c1cc(cc(c1C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N](=O)O)C(F)(F)F
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/h4-6,12H,1-3H2
InChI_3D	1S/C14H11F3NO5/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/h4-6,12H,1-3H2,(H,22,23)
AuxInfo	1/0/N:12,10,11,2,1,3,5,4,6,7,8,13,9,14,21,22,23,15,17,18,19,16,20/E:(2,3)(10,11)(15,16,17)(19,20)(22,23)/CRV:18.5/rA:33nCCCCCCCCCCCCCCN+O-OOOOFFFHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;s7;s8;s10s11;s7s8s9;s5;s6;s15;d7;d8;d9;d15;s14;s14;s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.5927,2.0649,0;-3.8887,.3463,0;-1.735,2.0001,0;-4.5782,2.2347,0;-4.8777,.5257,0;-5.2225,1.4699,0;-3.248,1.1207,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-2.9518,2.8325,0;-3.5458,-.5931,0;-1.7379,3.0001,0;.866,3.5104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-5.0112,2.4847,0;-4.4081,2.7049,0;-4.8792,.0257,0;-5.3702,.4393,0;-5.6555,1.2199,0;-5.5435,1.8532,0;-2.9247,.7392,0;
Duplicates	DB00348_t0;DB00348_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00348_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00348_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00348_t0.sdf