CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193259 (2535738)

Formula C₂₁H₁₇FN₂O₃

MW 364.38

InChIKey ZIXJXAMOOQMDHC-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 -78.26594

PM7_Total_Energy_ev -4531.90794

PM7_Electronic_Energy_ev -32401.50056

PM7_Dipole_Debye 6.65794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 373.89

PM7_COSMO_Volue_cubic_ang 414.7

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.0242454545454547

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

SMILES c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)c4ccncc4

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)c1ccncc1

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

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

AuxInfo 1/0/N:3,4,1,2,6,5,7,8,10,11,9,19,21,13,15,12,16,20,14,17,18,27,22,23,26,24,25/E:(1,2)(3,4)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;s1d2;s3d4;s5s12;s7d8s13;s6d9;s9d14;;;s19;s20;s10d11;s16s18s19;d18;s18s20;s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s26;/rC:-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.872,-4.5104,0;-.8721,-5.5105,0;-.8675,.4975,0;.8675,.4975,0;.8631,-5.5155,0;-.8675,1.5027,0;.8675,1.5027,0;0,-3.0104,0;0,-1,0;0,-4.0104,0;;-.0089,-6.0155,0;.872,-4.5104,0;-.8269,-7.5998,0;.7949,-7.6068,0;.4802,-8.556,0;.2941,-10.2961,0;0,2.0104,0;-.0133,-7.0155,0;-1.7766,-7.2864,0;-.52,-8.5562,0;.1877,-11.2904,0;1.7395,-4.013,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3046,-4.2598,0;-1.3058,-5.7592,0;-1.3001,.2469,0;1.3001,.2469,0;1.2946,-5.7681,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0467,-7.1748,0;1.2506,-7.8124,0;.9689,-8.6619,0;.7912,-10.3493,0;-.2031,-10.2429,0;.5917,-11.5851,0;

Duplicates CHEMBL5193259

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193259.sdf

Formula	C₂₁H₁₇FN₂O₃
MW	364.38
InChIKey	ZIXJXAMOOQMDHC-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	-78.26594
PM7_Total_Energy_ev	-4531.90794
PM7_Electronic_Energy_ev	-32401.50056
PM7_Dipole_Debye	6.65794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	373.89
PM7_COSMO_Volue_cubic_ang	414.7
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.0242454545454547
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[4-(4-pyridyl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)c4ccncc4
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)c1ccncc1
InChI	1/C21H17FN2O3/c22-20-11-17(24-12-18(13-25)27-21(24)26)5-6-19(20)16-3-1-14(2-4-16)15-7-9-23-10-8-15/h1-11,18,25H,12-13H2
InChI_3D	1S/C21H17FN2O3/c22-20-11-17(24-12-18(13-25)27-21(24)26)5-6-19(20)16-3-1-14(2-4-16)15-7-9-23-10-8-15/h1-11,18,25H,12-13H2/t18-/m1/s1
AuxInfo	1/0/N:3,4,1,2,6,5,7,8,10,11,9,19,21,13,15,12,16,20,14,17,18,27,22,23,26,24,25/E:(1,2)(3,4)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;s1d2;s3d4;s5s12;s7d8s13;s6d9;s9d14;;;s19;s20;s10d11;s16s18s19;d18;s18s20;s21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s21;s26;/rC:-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.872,-4.5104,0;-.8721,-5.5105,0;-.8675,.4975,0;.8675,.4975,0;.8631,-5.5155,0;-.8675,1.5027,0;.8675,1.5027,0;0,-3.0104,0;0,-1,0;0,-4.0104,0;;-.0089,-6.0155,0;.872,-4.5104,0;-.8269,-7.5998,0;.7949,-7.6068,0;.4802,-8.556,0;.2941,-10.2961,0;0,2.0104,0;-.0133,-7.0155,0;-1.7766,-7.2864,0;-.52,-8.5562,0;.1877,-11.2904,0;1.7395,-4.013,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3046,-4.2598,0;-1.3058,-5.7592,0;-1.3001,.2469,0;1.3001,.2469,0;1.2946,-5.7681,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0467,-7.1748,0;1.2506,-7.8124,0;.9689,-8.6619,0;.7912,-10.3493,0;-.2031,-10.2429,0;.5917,-11.5851,0;
Duplicates	CHEMBL5193259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193259.sdf