CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193767 (2536310)

Formula C₂₂H₂₆FNO₃

MW 371.45

InChIKey URDHRCNOTHVUHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.122

PSA 49.77

MR 108.474

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.87309

PM7_Total_Energy_ev -4591.36983

PM7_Electronic_Energy_ev -36587.46134

PM7_Dipole_Debye 6.69816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 397.35

PM7_COSMO_Volue_cubic_ang 463.5

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.777

PM7_Global_Hardness_ev 4.3885

PM7_Global_Softness_ev 0.2278682921271505

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.097125

PM7_Electrophilicity_ev 2.5420362595419848

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

SMILES c1cc(cc(c1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(C)C)C(C)C

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1C(C)C)C(C)C

InChI 1/C22H26FNO3/c1-13(2)15-5-7-18(20(9-15)14(3)4)19-8-6-16(10-21(19)23)24-11-17(12-25)27-22(24)26/h5-10,13-14,17,25H,11-12H2,1-4H3

InChI_3D 1S/C22H26FNO3/c1-13(2)15-5-7-18(20(9-15)14(3)4)19-8-6-16(10-21(19)23)24-11-17(12-25)27-22(24)26/h5-10,13-14,17,25H,11-12H2,1-4H3/t17-/m1/s1

AuxInfo 1/0/N:16,17,18,19,3,4,1,2,5,6,14,20,21,22,9,11,15,7,8,10,12,13,27,23,26,24,25/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s3d5;s5d7;s4d6;s6d8;;;s14;;;;;s15;s9s16s17;s10s18s19;s11s13s14;d13;s13s15;s20;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s26;/rC:3.8094,-5.3767,0;2.2053,-3.1429,0;4.3926,-6.189,0;1.6219,-2.3307,0;5.805,-5.181,0;3.0284,-1.3145,0;4.226,-4.4619,0;3.2052,-3.0404,0;5.3883,-6.0958,0;5.2259,-4.3594,0;2.0284,-1.417,0;3.6219,-2.1257,0;1.3131,.9519,0;;-.3065,.9519,0;7.2176,-6.942,0;5.588,-8.1015,0;4.7303,-3.0349,0;6.5505,-3.8639,0;-1.1836,2.4662,0;6.4028,-7.5218,0;5.6404,-3.4494,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;4.6167,-2.0237,0;3.3118,-5.4254,0;2.0001,-3.5989,0;4.1854,-6.644,0;1.1245,-2.3816,0;6.3028,-5.1345,0;3.2316,-.8576,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;7.5075,-7.3495,0;6.9278,-6.5346,0;7.625,-6.6522,0;5.8778,-8.5089,0;5.2981,-7.6941,0;5.1806,-8.3913,0;4.5231,-3.4899,0;4.2753,-2.8276,0;4.9376,-2.5799,0;6.7577,-3.4088,0;6.3432,-4.3189,0;7.0055,-4.0711,0;-1.6163,2.2156,0;-.751,2.7168,0;6.6927,-7.9292,0;5.8476,-2.9943,0;-2.1848,3.3308,0;

Duplicates CHEMBL5193767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193767.sdf

Formula	C₂₂H₂₆FNO₃
MW	371.45
InChIKey	URDHRCNOTHVUHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.122
PSA	49.77
MR	108.474
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.87309
PM7_Total_Energy_ev	-4591.36983
PM7_Electronic_Energy_ev	-36587.46134
PM7_Dipole_Debye	6.69816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	397.35
PM7_COSMO_Volue_cubic_ang	463.5
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.777
PM7_Global_Hardness_ev	4.3885
PM7_Global_Softness_ev	0.2278682921271505
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.097125
PM7_Electrophilicity_ev	2.5420362595419848
OPENEYE_Name	(5~{R})-3-[4-(2,4-diisopropylphenyl)-3-fluoro-phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc(c1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(C)C)C(C)C
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1C(C)C)C(C)C
InChI	1/C22H26FNO3/c1-13(2)15-5-7-18(20(9-15)14(3)4)19-8-6-16(10-21(19)23)24-11-17(12-25)27-22(24)26/h5-10,13-14,17,25H,11-12H2,1-4H3
InChI_3D	1S/C22H26FNO3/c1-13(2)15-5-7-18(20(9-15)14(3)4)19-8-6-16(10-21(19)23)24-11-17(12-25)27-22(24)26/h5-10,13-14,17,25H,11-12H2,1-4H3/t17-/m1/s1
AuxInfo	1/0/N:16,17,18,19,3,4,1,2,5,6,14,20,21,22,9,11,15,7,8,10,12,13,27,23,26,24,25/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2s7;s3d5;s5d7;s4d6;s6d8;;;s14;;;;;s15;s9s16s17;s10s18s19;s11s13s14;d13;s13s15;s20;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s26;/rC:3.8094,-5.3767,0;2.2053,-3.1429,0;4.3926,-6.189,0;1.6219,-2.3307,0;5.805,-5.181,0;3.0284,-1.3145,0;4.226,-4.4619,0;3.2052,-3.0404,0;5.3883,-6.0958,0;5.2259,-4.3594,0;2.0284,-1.417,0;3.6219,-2.1257,0;1.3131,.9519,0;;-.3065,.9519,0;7.2176,-6.942,0;5.588,-8.1015,0;4.7303,-3.0349,0;6.5505,-3.8639,0;-1.1836,2.4662,0;6.4028,-7.5218,0;5.6404,-3.4494,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;4.6167,-2.0237,0;3.3118,-5.4254,0;2.0001,-3.5989,0;4.1854,-6.644,0;1.1245,-2.3816,0;6.3028,-5.1345,0;3.2316,-.8576,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;7.5075,-7.3495,0;6.9278,-6.5346,0;7.625,-6.6522,0;5.8778,-8.5089,0;5.2981,-7.6941,0;5.1806,-8.3913,0;4.5231,-3.4899,0;4.2753,-2.8276,0;4.9376,-2.5799,0;6.7577,-3.4088,0;6.3432,-4.3189,0;7.0055,-4.0711,0;-1.6163,2.2156,0;-.751,2.7168,0;6.6927,-7.9292,0;5.8476,-2.9943,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5193767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193767.sdf