CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189991 (2532149)

Formula C₁₅H₁₆FN₃O₄

MW 321.31

InChIKey MMXUMEZEIOCSMN-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.2705

PSA 90.9

MR 82.4262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.39316

PM7_Total_Energy_ev -4262.46034

PM7_Electronic_Energy_ev -27190.14097

PM7_Dipole_Debye 4.54787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 345.75

PM7_COSMO_Volue_cubic_ang 363.52

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.999760432905624

OPENEYE_Name 1-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynyl]-3-methyl-urea

SMILES C(#CCNC(=O)NC)c1ccc(cc1F)N2C(=O)OC(C2)CO

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

InChI 1/C15H16FN3O4/c1-17-14(21)18-6-2-3-10-4-5-11(7-13(10)16)19-8-12(9-20)23-15(19)22/h4-5,7,12,20H,6,8-9H2,1H3,(H2,17,18,21)/f/h17-18H

InChI_3D 1S/C15H16FN3O4/c1-17-14(21)18-6-2-3-10-4-5-11(7-13(10)16)19-8-12(9-20)23-15(19)22/h4-5,7,12,20H,6,8-9H2,1H3,(H2,17,18,21)/t12-/m1/s1

AuxInfo 1/1/N:13,2,1,3,4,14,5,11,15,6,7,12,8,10,9,23,17,18,16,22,20,19,21/F:m/rA:39cCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;s2;s12;s7s9s11;s10s13;s10s14;d9;d10;s9s12;s15;s8;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;s22;/rC:3.3553,-3.2404,0;3.9457,-4.0475,0;3.1735,-1.5149,0;2.5831,-.7077,0;1.1797,-1.7281,0;2.7649,-2.4333,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;6.1208,-5.5539,0;;-.3065,.9519,0;7.7054,-6.2533,0;4.5362,-4.8546,0;-1.1836,2.4662,0;1.0014,0,0;6.7112,-6.361,0;5.1266,-5.6617,0;2.2646,1.2597,0;6.5245,-4.6391,0;.5007,1.5426,0;-1.6848,3.3315,0;1.3595,-3.4583,0;3.6706,-1.4618,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;7.6515,-5.7562,0;7.7592,-6.7504,0;8.2024,-6.1994,0;4.9397,-4.5594,0;4.1326,-5.1498,0;-1.6163,2.2156,0;-.751,2.7168,0;6.5093,-6.8185,0;4.9247,-6.1191,0;-2.1848,3.3308,0;

Duplicates CHEMBL5189991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189991.sdf

Formula	C₁₅H₁₆FN₃O₄
MW	321.31
InChIKey	MMXUMEZEIOCSMN-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.2705
PSA	90.9
MR	82.4262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.39316
PM7_Total_Energy_ev	-4262.46034
PM7_Electronic_Energy_ev	-27190.14097
PM7_Dipole_Debye	4.54787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	345.75
PM7_COSMO_Volue_cubic_ang	363.52
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.999760432905624
OPENEYE_Name	1-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynyl]-3-methyl-urea
SMILES	C(#CCNC(=O)NC)c1ccc(cc1F)N2C(=O)OC(C2)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCNC(=O)NC
InChI	1/C15H16FN3O4/c1-17-14(21)18-6-2-3-10-4-5-11(7-13(10)16)19-8-12(9-20)23-15(19)22/h4-5,7,12,20H,6,8-9H2,1H3,(H2,17,18,21)/f/h17-18H
InChI_3D	1S/C15H16FN3O4/c1-17-14(21)18-6-2-3-10-4-5-11(7-13(10)16)19-8-12(9-20)23-15(19)22/h4-5,7,12,20H,6,8-9H2,1H3,(H2,17,18,21)/t12-/m1/s1
AuxInfo	1/1/N:13,2,1,3,4,14,5,11,15,6,7,12,8,10,9,23,17,18,16,22,20,19,21/F:m/rA:39cCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;s2;s12;s7s9s11;s10s13;s10s14;d9;d10;s9s12;s15;s8;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;s22;/rC:3.3553,-3.2404,0;3.9457,-4.0475,0;3.1735,-1.5149,0;2.5831,-.7077,0;1.1797,-1.7281,0;2.7649,-2.4333,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;6.1208,-5.5539,0;;-.3065,.9519,0;7.7054,-6.2533,0;4.5362,-4.8546,0;-1.1836,2.4662,0;1.0014,0,0;6.7112,-6.361,0;5.1266,-5.6617,0;2.2646,1.2597,0;6.5245,-4.6391,0;.5007,1.5426,0;-1.6848,3.3315,0;1.3595,-3.4583,0;3.6706,-1.4618,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;7.6515,-5.7562,0;7.7592,-6.7504,0;8.2024,-6.1994,0;4.9397,-4.5594,0;4.1326,-5.1498,0;-1.6163,2.2156,0;-.751,2.7168,0;6.5093,-6.8185,0;4.9247,-6.1191,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5189991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189991.sdf