CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07763 (7244)

Formula C₁₆H₁₂F₂N₂O₃

MW 318.28

InChIKey OZZFJGCAYWBVBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.1968

PSA 58.64

MR 81.0257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.32142

PM7_Total_Energy_ev -4315.21955

PM7_Electronic_Energy_ev -29096.94512

PM7_Dipole_Debye 1.49129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 303.38

PM7_COSMO_Volue_cubic_ang 347.14

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.0409745273442454

OPENEYE_Name (5~{S})-3-anilino-5-(2,4-difluorophenyl)-5-methyl-oxazolidine-2,4-dione

SMILES c1ccc(cc1)NN2C(=O)C(OC2=O)(c3ccc(cc3F)F)C

Canonical_SMILES Fc1ccc(c(c1)F)[C@]1(C)OC(=O)N(C1=O)Nc1ccccc1

InChI 1/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3

InChI_3D 1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1

AuxInfo 1/0/N:16,1,2,3,5,6,7,4,8,11,10,9,12,13,14,15,22,23,18,17,19,20,21/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;;;s9s13;s15;s13s14;s10s17;d13;d14;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;/rC:.0548,-4.2432,0;-.5344,-3.4352,0;1.0498,-4.1427,0;-.6797,3.336,0;-.1245,-2.5174,0;1.4597,-3.2249,0;-1.1809,4.2013,0;-2.6848,3.336,0;-1.1836,2.4662,0;.8746,-2.4076,0;-2.1809,4.2058,0;-2.1888,2.4618,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;1.0014,0,0;1.5883,-.8097,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-2.6783,5.0733,0;-2.6901,1.5966,0;-.1491,-4.6998,0;-1.0316,-3.4876,0;1.3427,-4.548,0;-.1797,3.3359,0;-.4191,-2.1134,0;1.9572,-3.1747,0;-.9302,4.634,0;-3.1848,3.3383,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;2.0856,-.758,0;

Duplicates DB07763

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07763.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07763.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07763.sdf

Formula	C₁₆H₁₂F₂N₂O₃
MW	318.28
InChIKey	OZZFJGCAYWBVBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.1968
PSA	58.64
MR	81.0257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.32142
PM7_Total_Energy_ev	-4315.21955
PM7_Electronic_Energy_ev	-29096.94512
PM7_Dipole_Debye	1.49129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	303.38
PM7_COSMO_Volue_cubic_ang	347.14
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.0409745273442454
OPENEYE_Name	(5~{S})-3-anilino-5-(2,4-difluorophenyl)-5-methyl-oxazolidine-2,4-dione
SMILES	c1ccc(cc1)NN2C(=O)C(OC2=O)(c3ccc(cc3F)F)C
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]1(C)OC(=O)N(C1=O)Nc1ccccc1
InChI	1/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3
InChI_3D	1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1
AuxInfo	1/0/N:16,1,2,3,5,6,7,4,8,11,10,9,12,13,14,15,22,23,18,17,19,20,21/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;;;s9s13;s15;s13s14;s10s17;d13;d14;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;/rC:.0548,-4.2432,0;-.5344,-3.4352,0;1.0498,-4.1427,0;-.6797,3.336,0;-.1245,-2.5174,0;1.4597,-3.2249,0;-1.1809,4.2013,0;-2.6848,3.336,0;-1.1836,2.4662,0;.8746,-2.4076,0;-2.1809,4.2058,0;-2.1888,2.4618,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;1.0014,0,0;1.5883,-.8097,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;-2.6783,5.0733,0;-2.6901,1.5966,0;-.1491,-4.6998,0;-1.0316,-3.4876,0;1.3427,-4.548,0;-.1797,3.3359,0;-.4191,-2.1134,0;1.9572,-3.1747,0;-.9302,4.634,0;-3.1848,3.3383,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;2.0856,-.758,0;
Duplicates	DB07763
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07763.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07763.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07763.sdf