CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193171 (2535642)

Formula C₁₅H₁₃FN₂O₃

MW 288.28

InChIKey IIPREZWFZBCMGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

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 1.26

logP 2.2702

PSA 62.66

MR 77.1088

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.92291

PM7_Total_Energy_ev -3741.00733

PM7_Electronic_Energy_ev -23895.49188

PM7_Dipole_Debye 5.78362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 294.88

PM7_COSMO_Volue_cubic_ang 318.88

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.0322131266650523

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

SMILES c1ccnc(c1)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccccn1

InChI 1/C15H13FN2O3/c16-13-7-10(18-8-11(9-19)21-15(18)20)4-5-12(13)14-3-1-2-6-17-14/h1-7,11,19H,8-9H2

InChI_3D 1S/C15H13FN2O3/c16-13-7-10(18-8-11(9-19)21-15(18)20)4-5-12(13)14-3-1-2-6-17-14/h1-7,11,19H,8-9H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,5,4,3,7,6,13,15,9,14,8,10,11,12,21,16,17,20,18,19/rA:34cCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5s8;;;s13;s14;d7s11;s9s12s13;d12;s12s14;s15;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s20;/rC:;-.8675,.4975,0;2.6025,1.4924,0;3.4701,1.9898,0;.8675,.4975,0;2.6113,3.4976,0;-.8675,1.5027,0;1.735,2.0001,0;3.4789,2.9898,0;1.735,3.0053,0;.8675,1.5027,0;5.2601,3.0683,0;4.4594,4.4787,0;5.4394,4.6779,0;7.0415,5.382,0;0,2.0104,0;4.3486,3.4834,0;5.4607,2.0886,0;5.9371,3.8103,0;7.957,5.7844,0;.8719,3.5104,0;0,-.5,0;-1.3001,.2469,0;2.6003,.9924,0;3.9016,1.7373,0;1.3001,.2469,0;2.6158,3.9975,0;-1.3012,1.7514,0;3.9594,4.4822,0;4.4111,4.9764,0;5.2882,5.1545,0;6.8403,5.8398,0;7.2427,4.9243,0;8.0117,6.2814,0;

Duplicates CHEMBL5193171

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193171.sdf

Formula	C₁₅H₁₃FN₂O₃
MW	288.28
InChIKey	IIPREZWFZBCMGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
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	1.26
logP	2.2702
PSA	62.66
MR	77.1088
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.92291
PM7_Total_Energy_ev	-3741.00733
PM7_Electronic_Energy_ev	-23895.49188
PM7_Dipole_Debye	5.78362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	294.88
PM7_COSMO_Volue_cubic_ang	318.88
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.0322131266650523
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-(2-pyridyl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1ccnc(c1)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccccn1
InChI	1/C15H13FN2O3/c16-13-7-10(18-8-11(9-19)21-15(18)20)4-5-12(13)14-3-1-2-6-17-14/h1-7,11,19H,8-9H2
InChI_3D	1S/C15H13FN2O3/c16-13-7-10(18-8-11(9-19)21-15(18)20)4-5-12(13)14-3-1-2-6-17-14/h1-7,11,19H,8-9H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,5,4,3,7,6,13,15,9,14,8,10,11,12,21,16,17,20,18,19/rA:34cCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5s8;;;s13;s14;d7s11;s9s12s13;d12;s12s14;s15;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s20;/rC:;-.8675,.4975,0;2.6025,1.4924,0;3.4701,1.9898,0;.8675,.4975,0;2.6113,3.4976,0;-.8675,1.5027,0;1.735,2.0001,0;3.4789,2.9898,0;1.735,3.0053,0;.8675,1.5027,0;5.2601,3.0683,0;4.4594,4.4787,0;5.4394,4.6779,0;7.0415,5.382,0;0,2.0104,0;4.3486,3.4834,0;5.4607,2.0886,0;5.9371,3.8103,0;7.957,5.7844,0;.8719,3.5104,0;0,-.5,0;-1.3001,.2469,0;2.6003,.9924,0;3.9016,1.7373,0;1.3001,.2469,0;2.6158,3.9975,0;-1.3012,1.7514,0;3.9594,4.4822,0;4.4111,4.9764,0;5.2882,5.1545,0;6.8403,5.8398,0;7.2427,4.9243,0;8.0117,6.2814,0;
Duplicates	CHEMBL5193171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193171.sdf