CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00665_t0 (727)

Formula C₁₂H₁₀F₃N₃O₄

MW 317.23

InChIKey XWXYUMMDTVBTOU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 3.2568

PSA 99.07

MR 75.6782

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.54035

PM7_Total_Energy_ev -4743.62777

PM7_Electronic_Energy_ev -29497.77605

PM7_Dipole_Debye 9.19512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.365

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 288.54

PM7_COSMO_Volue_cubic_ang 322.44

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 10.365

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -6.0535

PM7_Electronigativity_ev 6.0535

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 4.2496651107503185

OPENEYE_Name 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

SMILES c1cc(c(cc1N2C(=O)C(NC2=O)(C)C)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O=C1NC(C(=O)N1c1ccc(c(c1)C(F)(F)F)[N](=O)O)(C)C

InChI 1/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/f/h16H

InChI_3D 1S/C12H11F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)(H,21,22)

AuxInfo 1/1/N:10,11,1,2,3,5,4,6,7,8,9,12,20,21,22,13,14,15,17,18,16,19/E:(1,2)(13,14,15)(21,22)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCNNN+O-OOOFFFHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s9;s9;s4;s8s9;s5s7s8;s6;s15;d7;d8;d15;s12;s12;s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s13;/rC:2.5826,-.7034,0;3.1725,-1.5173,0;1.1778,-1.7216,0;1.7677,-2.5355,0;1.5883,-.8097,0;2.7681,-2.4375,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0494,-4.1313,0;.5007,1.5426,0;1.0014,0,0;3.3549,-3.2472,0;4.3496,-3.1438,0;-.5889,-.8082,0;2.2646,1.2597,0;2.9472,-4.1603,0;1.9613,-4.5418,0;.1375,-3.7208,0;.6389,-5.0432,0;2.7859,-.2466,0;3.6697,-1.4641,0;.6804,-1.7726,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.4999,2.0426,0;

Duplicates DB00665_t0;DB00665_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00665_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00665_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00665_t0.sdf

Formula	C₁₂H₁₀F₃N₃O₄
MW	317.23
InChIKey	XWXYUMMDTVBTOU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	3.2568
PSA	99.07
MR	75.6782
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.54035
PM7_Total_Energy_ev	-4743.62777
PM7_Electronic_Energy_ev	-29497.77605
PM7_Dipole_Debye	9.19512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.365
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	288.54
PM7_COSMO_Volue_cubic_ang	322.44
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	10.365
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-6.0535
PM7_Electronigativity_ev	6.0535
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	4.2496651107503185
OPENEYE_Name	5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILES	c1cc(c(cc1N2C(=O)C(NC2=O)(C)C)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O=C1NC(C(=O)N1c1ccc(c(c1)C(F)(F)F)[N](=O)O)(C)C
InChI	1/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/f/h16H
InChI_3D	1S/C12H11F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)(H,21,22)
AuxInfo	1/1/N:10,11,1,2,3,5,4,6,7,8,9,12,20,21,22,13,14,15,17,18,16,19/E:(1,2)(13,14,15)(21,22)/F:m/E:m/CRV:18.5/rA:32nCCCCCCCCCCCCNNN+O-OOOFFFHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s9;s9;s4;s8s9;s5s7s8;s6;s15;d7;d8;d15;s12;s12;s12;s1;s2;s3;s10;s10;s10;s11;s11;s11;s13;/rC:2.5826,-.7034,0;3.1725,-1.5173,0;1.1778,-1.7216,0;1.7677,-2.5355,0;1.5883,-.8097,0;2.7681,-2.4375,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0494,-4.1313,0;.5007,1.5426,0;1.0014,0,0;3.3549,-3.2472,0;4.3496,-3.1438,0;-.5889,-.8082,0;2.2646,1.2597,0;2.9472,-4.1603,0;1.9613,-4.5418,0;.1375,-3.7208,0;.6389,-5.0432,0;2.7859,-.2466,0;3.6697,-1.4641,0;.6804,-1.7726,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.4999,2.0426,0;
Duplicates	DB00665_t0;DB00665_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00665_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00665_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00665_t0.sdf