CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196659_m2 (2539473)

Formula C₂₂H₂₀FN₂O₃

MW 379.41

InChIKey BDTZQIBRWIDAQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

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 3.66

logP 3.3667

PSA 53.65

MR 108.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.72421

PM7_Total_Energy_ev -4688.76048

PM7_Electronic_Energy_ev -34736.9593

PM7_Dipole_Debye 30.35121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.008

PM7_LUMO_Energy_ev -5.268

PM7_COSMO_Area_square_ang 395.99

PM7_COSMO_Volue_cubic_ang 436.94

PM7_Electron_Affinity_ev 5.268

PM7_Ionization_Energy_ev 11.008

PM7_Energy_Gap_ev 5.74

PM7_Global_Hardness_ev 2.87

PM7_Global_Softness_ev 0.34843205574912894

PM7_Chemical_Potential_ev -8.138

PM7_Electronigativity_ev 8.138

PM7_Back_Donation_Energy_ev -0.7175

PM7_Electrophilicity_ev 11.537812543554008

OPENEYE_Name (5~{R})-3-[3-fluoro-4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(c[n+](c1)C)c2ccc(cc2)c3ccc(cc3F)N4C(=O)OC(C4)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)c1ccc[n+](c1)C

InChI 1/C22H20FN2O3/c1-24-10-2-3-17(12-24)15-4-6-16(7-5-15)20-9-8-18(11-21(20)23)25-13-19(14-26)28-22(25)27/h2-12,19,26H,13-14H2,1H3/q+1

InChI_3D 1S/C22H20FN2O3/c1-24-10-2-3-17(12-24)15-4-6-16(7-5-15)20-9-8-18(11-21(20)23)25-13-19(14-26)28-22(25)27/h2-12,19,26H,13-14H2,1H3/q+1/t19-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,8,7,10,9,11,19,22,12,13,14,16,20,15,17,18,28,23,24,27,25,26/E:(4,5)(6,7)/CRV:24+1/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;s3d4;s5d6;s2d11s12;s7s13;s8d9;s9d15;;;s19;;s20;d10s11s21;s16s18s19;d18;s18s20;s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s21;s22;s22;s27;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3333,-2.5179,0;5.1986,-3.0192,0;6.0727,-1.5204,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;3.4724,-1.0115,0;.8675,.4975,0;4.3377,-1.5127,0;6.0683,-2.5256,0;5.2074,-1.0089,0;7.0291,-4.0275,0;7.8481,-2.6276,0;8.5117,-3.3757,0;0,3.0104,0;9.9241,-4.409,0;0,2.0104,0;6.9313,-3.0306,0;6.2819,-4.6921,0;8.0105,-4.2413,0;10.7312,-4.9995,0;5.2118,-.0089,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;3.8995,-2.7666,0;5.1964,-3.5192,0;6.5075,-1.2736,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6005,-2.1932,0;8.2545,-2.3364,0;8.8483,-3.0059,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;10.2193,-4.0055,0;9.6289,-4.8125,0;11.1886,-4.7976,0;

Duplicates CHEMBL5196659_m2;CHEMBL5222197

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196659_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196659_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196659_m2.sdf

Formula	C₂₂H₂₀FN₂O₃
MW	379.41
InChIKey	BDTZQIBRWIDAQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
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	3.66
logP	3.3667
PSA	53.65
MR	108.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.72421
PM7_Total_Energy_ev	-4688.76048
PM7_Electronic_Energy_ev	-34736.9593
PM7_Dipole_Debye	30.35121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.008
PM7_LUMO_Energy_ev	-5.268
PM7_COSMO_Area_square_ang	395.99
PM7_COSMO_Volue_cubic_ang	436.94
PM7_Electron_Affinity_ev	5.268
PM7_Ionization_Energy_ev	11.008
PM7_Energy_Gap_ev	5.74
PM7_Global_Hardness_ev	2.87
PM7_Global_Softness_ev	0.34843205574912894
PM7_Chemical_Potential_ev	-8.138
PM7_Electronigativity_ev	8.138
PM7_Back_Donation_Energy_ev	-0.7175
PM7_Electrophilicity_ev	11.537812543554008
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[4-(1-methylpyridin-1-ium-3-yl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(c[n+](c1)C)c2ccc(cc2)c3ccc(cc3F)N4C(=O)OC(C4)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)c1ccc[n+](c1)C
InChI	1/C22H20FN2O3/c1-24-10-2-3-17(12-24)15-4-6-16(7-5-15)20-9-8-18(11-21(20)23)25-13-19(14-26)28-22(25)27/h2-12,19,26H,13-14H2,1H3/q+1
InChI_3D	1S/C22H20FN2O3/c1-24-10-2-3-17(12-24)15-4-6-16(7-5-15)20-9-8-18(11-21(20)23)25-13-19(14-26)28-22(25)27/h2-12,19,26H,13-14H2,1H3/q+1/t19-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,8,7,10,9,11,19,22,12,13,14,16,20,15,17,18,28,23,24,27,25,26/E:(4,5)(6,7)/CRV:24+1/rA:48cCCCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;s3d4;s5d6;s2d11s12;s7s13;s8d9;s9d15;;;s19;;s20;d10s11s21;s16s18s19;d18;s18s20;s22;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s21;s22;s22;s27;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;4.3333,-2.5179,0;5.1986,-3.0192,0;6.0727,-1.5204,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;3.4724,-1.0115,0;.8675,.4975,0;4.3377,-1.5127,0;6.0683,-2.5256,0;5.2074,-1.0089,0;7.0291,-4.0275,0;7.8481,-2.6276,0;8.5117,-3.3757,0;0,3.0104,0;9.9241,-4.409,0;0,2.0104,0;6.9313,-3.0306,0;6.2819,-4.6921,0;8.0105,-4.2413,0;10.7312,-4.9995,0;5.2118,-.0089,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;3.8995,-2.7666,0;5.1964,-3.5192,0;6.5075,-1.2736,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6005,-2.1932,0;8.2545,-2.3364,0;8.8483,-3.0059,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;10.2193,-4.0055,0;9.6289,-4.8125,0;11.1886,-4.7976,0;
Duplicates	CHEMBL5196659_m2;CHEMBL5222197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196659_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196659_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196659_m2.sdf