CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192651 (2535064)

Formula C₁₈H₁₆FN₃O₅

MW 373.34

InChIKey CWWPRTMPXWHOTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 0.9775

PSA 93.89

MR 94.2458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.50889

PM7_Total_Energy_ev -4924.66448

PM7_Electronic_Energy_ev -32993.17826

PM7_Dipole_Debye 5.8059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 389.92

PM7_COSMO_Volue_cubic_ang 411.5

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.7838237471863523

OPENEYE_Name methyl 2-[4-[2-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]ethynyl]pyrazol-1-yl]acetate

SMILES C(#Cc1cnn(c1)CC(=O)OC)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#Cc1cnn(c1)CC(=O)OC

InChI 1/C18H16FN3O5/c1-26-17(24)10-21-8-12(7-20-21)2-3-13-4-5-14(6-16(13)19)22-9-15(11-23)27-18(22)25/h4-8,15,23H,9-11H2,1H3

InChI_3D 1S/C18H16FN3O5/c1-26-17(24)10-21-8-12(7-20-21)2-3-13-4-5-14(6-16(13)19)22-9-15(11-23)27-18(22)25/h4-8,15,23H,9-11H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:16,2,1,3,4,5,6,7,14,17,18,9,8,10,15,11,13,12,27,19,20,21,25,23,22,26,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s1s3;s2s6d7;s4d5;s5d8;;;;s14;;s13;s15;d6;s7s17s19;s10s12s14;d12;d13;s12s15;s18;s13s16;s11;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s25;/rC:-1.1777,-1.6165,0;-.5888,-.8082,0;-2.7658,-2.3154,0;-3.3547,-3.1236,0;-1.9552,-4.1494,0;-.3065,.9518,0;1.0015,0,0;-1.7665,-2.4247,0;;-2.9545,-4.0401,0;-1.3562,-3.3423,0;-4.5485,-4.8389,0;3.2163,1.5672,0;-3.2418,-5.7995,0;-4.0551,-6.3815,0;2.6834,3.2152,0;2.2648,1.2595,0;-5.2302,-7.6783,0;.5008,1.5426,0;1.3133,.9518,0;-3.5469,-4.8458,0;-5.1315,-4.0264,0;3.9585,.897,0;-4.8636,-5.7926,0;-5.9016,-8.4193,0;3.4256,2.545,0;-.3621,-3.4511,0;-2.9679,-1.8581,0;-3.8517,-3.0693,0;-1.7552,-4.6077,0;-.7821,1.1061,0;1.2949,-.4049,0;-2.7839,-5.5987,0;-2.9945,-6.2341,0;-3.7224,-6.7548,0;3.0184,3.5863,0;2.3483,2.8441,0;2.3123,3.5503,0;2.4186,.7837,0;2.1109,1.7352,0;-4.8596,-8.014,0;-5.6007,-7.3425,0;-5.7486,-8.8953,0;

Duplicates CHEMBL5192651

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192651.sdf

Formula	C₁₈H₁₆FN₃O₅
MW	373.34
InChIKey	CWWPRTMPXWHOTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	0.9775
PSA	93.89
MR	94.2458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.50889
PM7_Total_Energy_ev	-4924.66448
PM7_Electronic_Energy_ev	-32993.17826
PM7_Dipole_Debye	5.8059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	389.92
PM7_COSMO_Volue_cubic_ang	411.5
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.7838237471863523
OPENEYE_Name	methyl 2-[4-[2-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]ethynyl]pyrazol-1-yl]acetate
SMILES	C(#Cc1cnn(c1)CC(=O)OC)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#Cc1cnn(c1)CC(=O)OC
InChI	1/C18H16FN3O5/c1-26-17(24)10-21-8-12(7-20-21)2-3-13-4-5-14(6-16(13)19)22-9-15(11-23)27-18(22)25/h4-8,15,23H,9-11H2,1H3
InChI_3D	1S/C18H16FN3O5/c1-26-17(24)10-21-8-12(7-20-21)2-3-13-4-5-14(6-16(13)19)22-9-15(11-23)27-18(22)25/h4-8,15,23H,9-11H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:16,2,1,3,4,5,6,7,14,17,18,9,8,10,15,11,13,12,27,19,20,21,25,23,22,26,24/rA:43cCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s1s3;s2s6d7;s4d5;s5d8;;;;s14;;s13;s15;d6;s7s17s19;s10s12s14;d12;d13;s12s15;s18;s13s16;s11;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s25;/rC:-1.1777,-1.6165,0;-.5888,-.8082,0;-2.7658,-2.3154,0;-3.3547,-3.1236,0;-1.9552,-4.1494,0;-.3065,.9518,0;1.0015,0,0;-1.7665,-2.4247,0;;-2.9545,-4.0401,0;-1.3562,-3.3423,0;-4.5485,-4.8389,0;3.2163,1.5672,0;-3.2418,-5.7995,0;-4.0551,-6.3815,0;2.6834,3.2152,0;2.2648,1.2595,0;-5.2302,-7.6783,0;.5008,1.5426,0;1.3133,.9518,0;-3.5469,-4.8458,0;-5.1315,-4.0264,0;3.9585,.897,0;-4.8636,-5.7926,0;-5.9016,-8.4193,0;3.4256,2.545,0;-.3621,-3.4511,0;-2.9679,-1.8581,0;-3.8517,-3.0693,0;-1.7552,-4.6077,0;-.7821,1.1061,0;1.2949,-.4049,0;-2.7839,-5.5987,0;-2.9945,-6.2341,0;-3.7224,-6.7548,0;3.0184,3.5863,0;2.3483,2.8441,0;2.3123,3.5503,0;2.4186,.7837,0;2.1109,1.7352,0;-4.8596,-8.014,0;-5.6007,-7.3425,0;-5.7486,-8.8953,0;
Duplicates	CHEMBL5192651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192651.sdf