CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188542 (2530527)

Formula C₂₀H₂₆FN₃O₅

MW 407.44

InChIKey GNHMYRZWZMSGCL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.1937

PSA 80.34

MR 109.296

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.0477

PM7_Total_Energy_ev -5308.1902

PM7_Electronic_Energy_ev -42001.52775

PM7_Dipole_Debye 3.16629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.963

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 406.94

PM7_COSMO_Volue_cubic_ang 466.16

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 7.963

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.057

PM7_Electronigativity_ev 4.057

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 2.106918714797747

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-(1,4-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)COCCO4

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CC[C@]2(CC1)OCCOC2

InChI 1/C20H26FN3O5/c1-14(25)22-11-16-12-24(19(26)29-16)15-2-3-18(17(21)10-15)23-6-4-20(5-7-23)13-27-8-9-28-20/h2-3,10,16H,4-9,11-13H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C20H26FN3O5/c1-14(25)22-11-16-12-24(19(26)29-16)15-2-3-18(17(21)10-15)23-6-4-20(5-7-23)13-27-8-9-28-20/h2-3,10,16H,4-9,11-13H2,1H3,(H,22,25)/t16-/m0/s1

AuxInfo 1/1/N:19,1,2,9,10,11,12,14,15,3,20,13,16,8,4,17,6,5,7,18,29,23,22,21,25,24,27,28,26/E:(4,5)(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s14;;s13;s9s10s16;s8;s17;s4s7s13;s5s11s12;s8s20;d7;d8;s7s17;s14s16;s15s18;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s23;/rC:6.5266,-.8895,0;5.5266,-.8849,0;6.5396,.8456,0;7.0357,-.0287,0;5.0306,-.0106,0;5.5346,.8591,0;8.6307,.768,0;12.7247,.6129,0;2.5231,-.87,0;2.5231,.8716,0;3.5231,-.8732,0;3.5307,.8664,0;8.616,-.8538,0;;.5079,.8756,0;1.5181,-.87,0;9.5694,-.5518,0;2.0231,.0024,0;13.7203,.7059,0;11.3118,-.389,0;8.0356,-.0377,0;4.0306,-.006,0;12.3074,-.2959,0;8.3301,1.7217,0;12.1462,1.4286,0;9.5829,.4483,0;.5079,-.87,0;1.5181,.8756,0;5.0411,1.7288,0;6.7734,-1.3244,0;5.274,-1.3164,0;6.7942,1.2759,0;2.6083,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;3.9921,-1.0466,0;3.4342,-1.3653,0;3.4461,1.3592,0;4.0012,1.0356,0;8.1807,-1.0998,0;8.8155,-1.3122,0;-.3822,-.3224,0;-.3831,.3213,0;.0383,1.0472,0;.5951,1.3679,0;1.9878,-1.0414,0;1.4311,-1.3624,0;9.6687,-1.0419,0;13.7669,.2081,0;13.6738,1.2038,0;14.2182,.7525,0;11.3583,-.8868,0;11.2652,.1088,0;12.5966,-.7038,0;

Duplicates CHEMBL5188542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188542.sdf

Formula	C₂₀H₂₆FN₃O₅
MW	407.44
InChIKey	GNHMYRZWZMSGCL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.1937
PSA	80.34
MR	109.296
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.0477
PM7_Total_Energy_ev	-5308.1902
PM7_Electronic_Energy_ev	-42001.52775
PM7_Dipole_Debye	3.16629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.963
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	406.94
PM7_COSMO_Volue_cubic_ang	466.16
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	7.963
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.057
PM7_Electronigativity_ev	4.057
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	2.106918714797747
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-(1,4-dioxa-9-azaspiro[5.5]undecan-9-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)COCCO4
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CC[C@]2(CC1)OCCOC2
InChI	1/C20H26FN3O5/c1-14(25)22-11-16-12-24(19(26)29-16)15-2-3-18(17(21)10-15)23-6-4-20(5-7-23)13-27-8-9-28-20/h2-3,10,16H,4-9,11-13H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C20H26FN3O5/c1-14(25)22-11-16-12-24(19(26)29-16)15-2-3-18(17(21)10-15)23-6-4-20(5-7-23)13-27-8-9-28-20/h2-3,10,16H,4-9,11-13H2,1H3,(H,22,25)/t16-/m0/s1
AuxInfo	1/1/N:19,1,2,9,10,11,12,14,15,3,20,13,16,8,4,17,6,5,7,18,29,23,22,21,25,24,27,28,26/E:(4,5)(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s14;;s13;s9s10s16;s8;s17;s4s7s13;s5s11s12;s8s20;d7;d8;s7s17;s14s16;s15s18;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s23;/rC:6.5266,-.8895,0;5.5266,-.8849,0;6.5396,.8456,0;7.0357,-.0287,0;5.0306,-.0106,0;5.5346,.8591,0;8.6307,.768,0;12.7247,.6129,0;2.5231,-.87,0;2.5231,.8716,0;3.5231,-.8732,0;3.5307,.8664,0;8.616,-.8538,0;;.5079,.8756,0;1.5181,-.87,0;9.5694,-.5518,0;2.0231,.0024,0;13.7203,.7059,0;11.3118,-.389,0;8.0356,-.0377,0;4.0306,-.006,0;12.3074,-.2959,0;8.3301,1.7217,0;12.1462,1.4286,0;9.5829,.4483,0;.5079,-.87,0;1.5181,.8756,0;5.0411,1.7288,0;6.7734,-1.3244,0;5.274,-1.3164,0;6.7942,1.2759,0;2.6083,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;3.9921,-1.0466,0;3.4342,-1.3653,0;3.4461,1.3592,0;4.0012,1.0356,0;8.1807,-1.0998,0;8.8155,-1.3122,0;-.3822,-.3224,0;-.3831,.3213,0;.0383,1.0472,0;.5951,1.3679,0;1.9878,-1.0414,0;1.4311,-1.3624,0;9.6687,-1.0419,0;13.7669,.2081,0;13.6738,1.2038,0;14.2182,.7525,0;11.3583,-.8868,0;11.2652,.1088,0;12.5966,-.7038,0;
Duplicates	CHEMBL5188542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188542.sdf