CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08307_t0 (7890)

Formula C₁₄H₁₀F₃NO₅

MW 329.24

InChIKey PMHVFNYNPNKNRO-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 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 3.6194

PSA 104.03

MR 72.6693

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.18327

PM7_Total_Energy_ev -4911.73503

PM7_Electronic_Energy_ev -31086.16805

PM7_Dipole_Debye 3.93096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.548

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 292.13

PM7_COSMO_Volue_cubic_ang 335.18

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 10.548

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -6.209

PM7_Electronigativity_ev 6.209

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 4.442461511869094

OPENEYE_Name 2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylene]cyclohexane-1,3-dione

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

Canonical_SMILES O=C1CCCC(=O)C1=C(c1ccc(cc1[N](=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

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/h4-6,21H,1-3H2,(H,22,23)

AuxInfo 1/0/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)/CRV:18.5/rA:33nCCCCCCCCCCCCCCN+O-OOOOFFFHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;s4d7;s8;s9;s11s12;s5;s6;s15;d8;d9;d15;s10;s14;s14;s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;s20;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-4.1162,2.3706,0;-3.2443,.8707,0;-2.3856,2.3732,0;-4.9853,1.8655,0;-4.1134,.3655,0;-4.9882,.8603,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-4.1177,3.3706,0;-2.3761,.3745,0;.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;-5.1568,2.3352,0;-5.4778,1.7791,0;-4.4321,-.0197,0;-3.7901,-.0159,0;-5.4807,.9467,0;-5.1569,.3897,0;-2.8223,3.6219,0;

Duplicates DB08307_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t0.sdf

Formula	C₁₄H₁₀F₃NO₅
MW	329.24
InChIKey	PMHVFNYNPNKNRO-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	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	3.6194
PSA	104.03
MR	72.6693
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.18327
PM7_Total_Energy_ev	-4911.73503
PM7_Electronic_Energy_ev	-31086.16805
PM7_Dipole_Debye	3.93096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.548
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	292.13
PM7_COSMO_Volue_cubic_ang	335.18
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	10.548
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-6.209
PM7_Electronigativity_ev	6.209
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	4.442461511869094
OPENEYE_Name	2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylene]cyclohexane-1,3-dione
SMILES	c1cc(cc(c1C(=C2C(=O)CCCC2=O)O)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O=C1CCCC(=O)C1=C(c1ccc(cc1[N](=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
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/h4-6,21H,1-3H2,(H,22,23)
AuxInfo	1/0/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)/CRV:18.5/rA:33nCCCCCCCCCCCCCCN+O-OOOOFFFHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;s4d7;s8;s9;s11s12;s5;s6;s15;d8;d9;d15;s10;s14;s14;s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;s20;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.2502,1.8707,0;-4.1162,2.3706,0;-3.2443,.8707,0;-2.3856,2.3732,0;-4.9853,1.8655,0;-4.1134,.3655,0;-4.9882,.8603,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;-4.1177,3.3706,0;-2.3761,.3745,0;.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;-5.1568,2.3352,0;-5.4778,1.7791,0;-4.4321,-.0197,0;-3.7901,-.0159,0;-5.4807,.9467,0;-5.1569,.3897,0;-2.8223,3.6219,0;
Duplicates	DB08307_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08307_t0.sdf