CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193973_m2 (2536532)

Formula C₁₈H₂₀FN₂O₃

MW 331.37

InChIKey SNVFQJLYUHSMCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

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 2.73

logP 2.7436

PSA 53.65

MR 92.5188

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.76117

PM7_Total_Energy_ev -4198.15914

PM7_Electronic_Energy_ev -29788.83073

PM7_Dipole_Debye 20.29318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.866

PM7_LUMO_Energy_ev -5.112

PM7_COSMO_Area_square_ang 350.93

PM7_COSMO_Volue_cubic_ang 387.46

PM7_Electron_Affinity_ev 5.112

PM7_Ionization_Energy_ev 11.866

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -8.489

PM7_Electronigativity_ev 8.489

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 10.669695143618597

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

SMILES c1cc(cc(c1c2cc[n+](cc2)C(C)C)F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1cc[n+](cc1)C(C)C

InChI 1/C18H20FN2O3/c1-12(2)20-7-5-13(6-8-20)16-4-3-14(9-17(16)19)21-10-15(11-22)24-18(21)23/h3-9,12,15,22H,10-11H2,1-2H3/q+1

InChI_3D 1S/C18H20FN2O3/c1-12(2)20-7-5-13(6-8-20)16-4-3-14(9-17(16)19)21-10-15(11-22)24-18(21)23/h3-9,12,15,22H,10-11H2,1-2H3/q+1/t15-/m1/s1

AuxInfo 1/0/N:15,16,2,1,3,4,6,7,5,13,17,18,9,10,14,8,11,12,24,19,20,23,21,22/E:(1,2)(5,6)(7,8)/CRV:20+1/rA:44cCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4s8;s2d5;s5d8;;;s13;;;s14;s15s16;s6d7s18;s10s12s13;d12;s12s14;s17;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;/rC:-.872,-1.5,0;-.8721,-2.5001,0;-.8675,.4975,0;.8675,.4975,0;.8631,-2.5051,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.0089,-3.0051,0;.872,-1.5,0;-.8269,-4.5894,0;.7949,-4.5964,0;.4802,-5.5456,0;1,3.0104,0;-1,3.0104,0;.2941,-7.2857,0;0,3.0104,0;0,2.0104,0;-.0133,-4.0051,0;-1.7766,-4.276,0;-.52,-5.5458,0;.1877,-8.28,0;1.7395,-1.0026,0;-1.3046,-1.2494,0;-1.3058,-2.7488,0;-1.3001,.2469,0;1.3001,.2469,0;1.2946,-2.7577,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0467,-4.1644,0;1.2506,-4.802,0;.9689,-5.6515,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.7912,-7.3389,0;-.2031,-7.2325,0;0,3.5104,0;.5917,-8.5747,0;

Duplicates CHEMBL5193973_m2;CHEMBL5222233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193973_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193973_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193973_m2.sdf

Formula	C₁₈H₂₀FN₂O₃
MW	331.37
InChIKey	SNVFQJLYUHSMCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
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	2.73
logP	2.7436
PSA	53.65
MR	92.5188
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.76117
PM7_Total_Energy_ev	-4198.15914
PM7_Electronic_Energy_ev	-29788.83073
PM7_Dipole_Debye	20.29318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.866
PM7_LUMO_Energy_ev	-5.112
PM7_COSMO_Area_square_ang	350.93
PM7_COSMO_Volue_cubic_ang	387.46
PM7_Electron_Affinity_ev	5.112
PM7_Ionization_Energy_ev	11.866
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-8.489
PM7_Electronigativity_ev	8.489
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	10.669695143618597
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-(1-isopropylpyridin-1-ium-4-yl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc(c1c2cc[n+](cc2)C(C)C)F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1cc[n+](cc1)C(C)C
InChI	1/C18H20FN2O3/c1-12(2)20-7-5-13(6-8-20)16-4-3-14(9-17(16)19)21-10-15(11-22)24-18(21)23/h3-9,12,15,22H,10-11H2,1-2H3/q+1
InChI_3D	1S/C18H20FN2O3/c1-12(2)20-7-5-13(6-8-20)16-4-3-14(9-17(16)19)21-10-15(11-22)24-18(21)23/h3-9,12,15,22H,10-11H2,1-2H3/q+1/t15-/m1/s1
AuxInfo	1/0/N:15,16,2,1,3,4,6,7,5,13,17,18,9,10,14,8,11,12,24,19,20,23,21,22/E:(1,2)(5,6)(7,8)/CRV:20+1/rA:44cCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d4s8;s2d5;s5d8;;;s13;;;s14;s15s16;s6d7s18;s10s12s13;d12;s12s14;s17;s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s23;/rC:-.872,-1.5,0;-.8721,-2.5001,0;-.8675,.4975,0;.8675,.4975,0;.8631,-2.5051,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.0089,-3.0051,0;.872,-1.5,0;-.8269,-4.5894,0;.7949,-4.5964,0;.4802,-5.5456,0;1,3.0104,0;-1,3.0104,0;.2941,-7.2857,0;0,3.0104,0;0,2.0104,0;-.0133,-4.0051,0;-1.7766,-4.276,0;-.52,-5.5458,0;.1877,-8.28,0;1.7395,-1.0026,0;-1.3046,-1.2494,0;-1.3058,-2.7488,0;-1.3001,.2469,0;1.3001,.2469,0;1.2946,-2.7577,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0467,-4.1644,0;1.2506,-4.802,0;.9689,-5.6515,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.7912,-7.3389,0;-.2031,-7.2325,0;0,3.5104,0;.5917,-8.5747,0;
Duplicates	CHEMBL5193973_m2;CHEMBL5222233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193973_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193973_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193973_m2.sdf