CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197931 (2540836)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey JHUGVNMZHNUHGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.9354

PSA 65.9

MR 101.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.69279

PM7_Total_Energy_ev -4513.24783

PM7_Electronic_Energy_ev -33213.12335

PM7_Dipole_Debye 3.98678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 367.89

PM7_COSMO_Volue_cubic_ang 404.59

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 2.5403655220325527

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

SMILES c1cc(cc(c1c2ccnc(c2)N3CCCC3)F)N4C(=O)OC(C4)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccnc(c1)N1CCCC1

InChI 1/C19H20FN3O3/c20-17-10-14(23-11-15(12-24)26-19(23)25)3-4-16(17)13-5-6-21-18(9-13)22-7-1-2-8-22/h3-6,9-10,15,24H,1-2,7-8,11-12H2

InChI_3D 1S/C19H20FN3O3/c20-17-10-14(23-11-15(12-24)26-19(23)25)3-4-16(17)13-5-6-21-18(9-13)22-7-1-2-8-22/h3-6,9-10,15,24H,1-2,7-8,11-12H2/t15-/m1/s1

AuxInfo 1/0/N:13,14,2,1,3,6,15,16,4,5,17,19,8,9,18,7,10,11,12,26,20,22,21,25,23,24/E:(1,2)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s3d4s7;s2d5;s5d7;s4;;;s13;s13;s14;;s17;s18;s6d11;s9s12s17;s11s15s16;d12;s12s18;s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s25;/rC:-.872,-1.5,0;-.8721,-2.5001,0;-.8675,.4975,0;.8675,.4975,0;.8631,-2.5051,0;-.8675,1.5027,0;0,-1,0;;-.0089,-3.0051,0;.872,-1.5,0;.8675,1.5027,0;-.8269,-4.5894,0;3.3228,2.3306,0;2.826,3.2002,0;2.6485,1.5923,0;1.8449,2.9987,0;.7949,-4.5964,0;.4802,-5.5456,0;.2941,-7.2857,0;0,2.0104,0;-.0133,-4.0051,0;1.735,2.0001,0;-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;3.7289,2.6224,0;3.6551,1.957,0;2.6744,3.6766,0;3.2838,3.4011,0;3.0515,1.2964,0;2.3972,1.1601,0;1.3449,3.0015,0;1.7957,3.4963,0;1.0467,-4.1644,0;1.2506,-4.802,0;.9689,-5.6515,0;.7912,-7.3389,0;-.2031,-7.2325,0;.5917,-8.5747,0;

Duplicates CHEMBL5197931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197931.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	JHUGVNMZHNUHGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.9354
PSA	65.9
MR	101.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.69279
PM7_Total_Energy_ev	-4513.24783
PM7_Electronic_Energy_ev	-33213.12335
PM7_Dipole_Debye	3.98678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	367.89
PM7_COSMO_Volue_cubic_ang	404.59
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	2.5403655220325527
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-(2-pyrrolidin-1-yl-4-pyridyl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc(c1c2ccnc(c2)N3CCCC3)F)N4C(=O)OC(C4)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccnc(c1)N1CCCC1
InChI	1/C19H20FN3O3/c20-17-10-14(23-11-15(12-24)26-19(23)25)3-4-16(17)13-5-6-21-18(9-13)22-7-1-2-8-22/h3-6,9-10,15,24H,1-2,7-8,11-12H2
InChI_3D	1S/C19H20FN3O3/c20-17-10-14(23-11-15(12-24)26-19(23)25)3-4-16(17)13-5-6-21-18(9-13)22-7-1-2-8-22/h3-6,9-10,15,24H,1-2,7-8,11-12H2/t15-/m1/s1
AuxInfo	1/0/N:13,14,2,1,3,6,15,16,4,5,17,19,8,9,18,7,10,11,12,26,20,22,21,25,23,24/E:(1,2)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s3d4s7;s2d5;s5d7;s4;;;s13;s13;s14;;s17;s18;s6d11;s9s12s17;s11s15s16;d12;s12s18;s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s25;/rC:-.872,-1.5,0;-.8721,-2.5001,0;-.8675,.4975,0;.8675,.4975,0;.8631,-2.5051,0;-.8675,1.5027,0;0,-1,0;;-.0089,-3.0051,0;.872,-1.5,0;.8675,1.5027,0;-.8269,-4.5894,0;3.3228,2.3306,0;2.826,3.2002,0;2.6485,1.5923,0;1.8449,2.9987,0;.7949,-4.5964,0;.4802,-5.5456,0;.2941,-7.2857,0;0,2.0104,0;-.0133,-4.0051,0;1.735,2.0001,0;-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;3.7289,2.6224,0;3.6551,1.957,0;2.6744,3.6766,0;3.2838,3.4011,0;3.0515,1.2964,0;2.3972,1.1601,0;1.3449,3.0015,0;1.7957,3.4963,0;1.0467,-4.1644,0;1.2506,-4.802,0;.9689,-5.6515,0;.7912,-7.3389,0;-.2031,-7.2325,0;.5917,-8.5747,0;
Duplicates	CHEMBL5197931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197931.sdf