CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196762 (2539587)

Formula C₂₁H₁₇FN₂O₃

MW 364.38

InChIKey LCKWUJQSHDIIDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.9372

PSA 62.66

MR 102.545

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.8498

PM7_Total_Energy_ev -4531.8904

PM7_Electronic_Energy_ev -32395.08739

PM7_Dipole_Debye 4.47076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 373.86

PM7_COSMO_Volue_cubic_ang 414.36

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.973130286825474

OPENEYE_Name (5~{R})-3-[3-fluoro-4-[4-(3-pyridyl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(cnc1)c2ccc(cc2)c3ccc(cc3F)N4C(=O)OC(C4)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)c1cccnc1

InChI 1/C21H17FN2O3/c22-20-10-17(24-12-18(13-25)27-21(24)26)7-8-19(20)15-5-3-14(4-6-15)16-2-1-9-23-11-16/h1-11,18,25H,12-13H2

InChI_3D 1S/C21H17FN2O3/c22-20-10-17(24-12-18(13-25)27-21(24)26)7-8-19(20)15-5-3-14(4-6-15)16-2-1-9-23-11-16/h1-11,18,25H,12-13H2/t18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,10,9,11,19,21,12,13,14,16,20,15,17,18,27,22,23,26,24,25/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;s3d4;s5d6;s2d11s12;s7s13;s8d9;s9d15;;;s19;s20;d10s11;s16s18s19;d18;s18s20;s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s26;/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;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;10.2193,-4.0055,0;9.6289,-4.8125,0;11.1886,-4.7976,0;

Duplicates CHEMBL5196762

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196762.sdf

Formula	C₂₁H₁₇FN₂O₃
MW	364.38
InChIKey	LCKWUJQSHDIIDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.9372
PSA	62.66
MR	102.545
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.8498
PM7_Total_Energy_ev	-4531.8904
PM7_Electronic_Energy_ev	-32395.08739
PM7_Dipole_Debye	4.47076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	373.86
PM7_COSMO_Volue_cubic_ang	414.36
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.973130286825474
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[4-(3-pyridyl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cnc1)c2ccc(cc2)c3ccc(cc3F)N4C(=O)OC(C4)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)c1cccnc1
InChI	1/C21H17FN2O3/c22-20-10-17(24-12-18(13-25)27-21(24)26)7-8-19(20)15-5-3-14(4-6-15)16-2-1-9-23-11-16/h1-11,18,25H,12-13H2
InChI_3D	1S/C21H17FN2O3/c22-20-10-17(24-12-18(13-25)27-21(24)26)7-8-19(20)15-5-3-14(4-6-15)16-2-1-9-23-11-16/h1-11,18,25H,12-13H2/t18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,10,9,11,19,21,12,13,14,16,20,15,17,18,27,22,23,26,24,25/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;s3d4;s5d6;s2d11s12;s7s13;s8d9;s9d15;;;s19;s20;d10s11;s16s18s19;d18;s18s20;s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s26;/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;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;10.2193,-4.0055,0;9.6289,-4.8125,0;11.1886,-4.7976,0;
Duplicates	CHEMBL5196762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196762.sdf