CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02712 (2989)

Formula C₁₁H₉FN₂O₃

MW 236.2

InChIKey LXANPKRCLVQAOG-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.3005

PSA 67.43

MR 62.1564

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.80048

PM7_Total_Energy_ev -3196.677

PM7_Electronic_Energy_ev -18900.12118

PM7_Dipole_Debye 3.18949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 226.16

PM7_COSMO_Volue_cubic_ang 246.6

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 3.076422854360032

OPENEYE_Name (4~{S})-6-fluorospiro[chromane-4,5'-imidazolidine]-2',4'-dione

SMILES c1cc(cc2c1OCCC23C(=O)NC(=O)N3)F

Canonical_SMILES Fc1cc2[C@]3(CCOc2cc1)NC(=O)NC3=O

InChI 1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/f/h13-14H

InChI_3D 1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1

AuxInfo 1/1/N:2,1,9,10,3,6,4,5,7,8,11,17,12,13,14,15,16/F:m/rA:26cCCCCCCCCCCCNNOOOFHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s9;s4s7s9;s7s8;s8s11;d7;d8;s5s10;s6;s1;s2;s3;s9;s9;s10;s10;s12;s13;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9968,0;1.7367,-.0102,0;.0051,1.0055,0;1.8028,2.0971,0;3.1232,3.0475,0;3.4826,.9866,0;3.4768,-.0204,0;2.6136,1.5024,0;2.1176,3.052,0;3.4296,2.0899,0;.8504,1.7923,0;3.7146,3.8539,0;2.6011,-.516,0;-.8596,1.5078,0;.8601,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;3.6583,1.4547,0;3.9743,.8959,0;3.9698,.0631,0;3.6442,-.4915,0;1.8255,3.4578,0;3.9044,1.9333,0;

Duplicates DB02712

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02712.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02712.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02712.sdf

Formula	C₁₁H₉FN₂O₃
MW	236.2
InChIKey	LXANPKRCLVQAOG-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.3005
PSA	67.43
MR	62.1564
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.80048
PM7_Total_Energy_ev	-3196.677
PM7_Electronic_Energy_ev	-18900.12118
PM7_Dipole_Debye	3.18949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	226.16
PM7_COSMO_Volue_cubic_ang	246.6
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	3.076422854360032
OPENEYE_Name	(4~{S})-6-fluorospiro[chromane-4,5'-imidazolidine]-2',4'-dione
SMILES	c1cc(cc2c1OCCC23C(=O)NC(=O)N3)F
Canonical_SMILES	Fc1cc2[C@]3(CCOc2cc1)NC(=O)NC3=O
InChI	1/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/f/h13-14H
InChI_3D	1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
AuxInfo	1/1/N:2,1,9,10,3,6,4,5,7,8,11,17,12,13,14,15,16/F:m/rA:26cCCCCCCCCCCCNNOOOFHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s9;s4s7s9;s7s8;s8s11;d7;d8;s5s10;s6;s1;s2;s3;s9;s9;s10;s10;s12;s13;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9968,0;1.7367,-.0102,0;.0051,1.0055,0;1.8028,2.0971,0;3.1232,3.0475,0;3.4826,.9866,0;3.4768,-.0204,0;2.6136,1.5024,0;2.1176,3.052,0;3.4296,2.0899,0;.8504,1.7923,0;3.7146,3.8539,0;2.6011,-.516,0;-.8596,1.5078,0;.8601,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;3.6583,1.4547,0;3.9743,.8959,0;3.9698,.0631,0;3.6442,-.4915,0;1.8255,3.4578,0;3.9044,1.9333,0;
Duplicates	DB02712
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02712.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02712.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02712.sdf