CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191388 (2533705)

Formula C₂₁H₂₈FN₃O₅

MW 421.47

InChIKey JHWCLCIUIXHXNA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

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 0.96

logP 2.5838

PSA 80.34

MR 114.103

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.00148

PM7_Total_Energy_ev -5458.04423

PM7_Electronic_Energy_ev -44353.4985

PM7_Dipole_Debye 4.79465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 420.81

PM7_COSMO_Volue_cubic_ang 485.8

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.0595

PM7_Electronigativity_ev 4.0595

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.1103265783070815

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-(7,11-dioxa-3-azaspiro[5.6]dodecan-3-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)COCCCO4

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CC[C@]2(CC1)OCCCOC2

InChI 1/C21H28FN3O5/c1-15(26)23-12-17-13-25(20(27)30-17)16-3-4-19(18(22)11-16)24-7-5-21(6-8-24)14-28-9-2-10-29-21/h3-4,11,17H,2,5-10,12-14H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H28FN3O5/c1-15(26)23-12-17-13-25(20(27)30-17)16-3-4-19(18(22)11-16)24-7-5-21(6-8-24)14-28-9-2-10-29-21/h3-4,11,17H,2,5-10,12-14H2,1H3,(H,23,26)/t17-/m0/s1

AuxInfo 1/1/N:20,11,1,2,9,10,12,13,15,16,3,21,14,17,8,4,18,6,5,7,19,30,24,23,22,26,25,28,29,27/E:(5,6)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;;s11;s11;;s14;s9s10s17;s8;s18;s4s7s14;s5s12s13;s8s21;d7;d8;s7s18;s15s17;s16s19;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s24;/rC:2.5831,-.7077,0;3.1735,-1.5149,0;1.1797,-1.7281,0;1.5883,-.8097,0;2.7649,-2.4333,0;1.7659,-2.5446,0;1.3131,.9519,0;-2.9246,-1.1595,0;4.9399,-3.9397,0;3.542,-4.9624,0;5.426,-6.9179,0;4.3495,-3.1326,0;2.9516,-4.1553,0;;6.2331,-6.3275,0;4.4612,-6.655,0;5.5195,-4.6728,0;-.3065,.9519,0;4.5362,-4.8546,0;-3.8384,-1.5657,0;-1.9057,.2411,0;1.0014,0,0;3.3553,-3.2404,0;-2.8195,-.165,0;2.2646,1.2597,0;-2.116,-1.7478,0;.5007,1.5426,0;6.2747,-5.3283,0;4.0652,-5.7367,0;1.3595,-3.4583,0;2.7863,-.2509,0;3.6706,-1.4618,0;.6823,-1.7791,0;5.2861,-3.5789,0;5.3553,-4.218,0;3.6814,-5.4426,0;3.0933,-5.183,0;5.8036,-7.2456,0;5.1905,-7.3589,0;4.2101,-2.6525,0;4.7982,-2.912,0;2.6054,-4.5161,0;2.5361,-3.877,0;.0518,-.4973,0;-.4893,-.1031,0;6.7248,-6.2366,0;6.4311,-6.7866,0;4.4404,-7.1545,0;3.9695,-6.7459,0;5.3215,-4.2137,0;5.9231,-4.3776,0;-.5571,1.3846,0;-4.0415,-1.1088,0;-3.6353,-2.0226,0;-4.2953,-1.7687,0;-1.7026,-.2158,0;-2.1087,.698,0;-3.2238,.1291,0;

Duplicates CHEMBL5191388

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191388.sdf

Formula	C₂₁H₂₈FN₃O₅
MW	421.47
InChIKey	JHWCLCIUIXHXNA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
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	0.96
logP	2.5838
PSA	80.34
MR	114.103
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.00148
PM7_Total_Energy_ev	-5458.04423
PM7_Electronic_Energy_ev	-44353.4985
PM7_Dipole_Debye	4.79465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	420.81
PM7_COSMO_Volue_cubic_ang	485.8
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.0595
PM7_Electronigativity_ev	4.0595
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.1103265783070815
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-(7,11-dioxa-3-azaspiro[5.6]dodecan-3-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)COCCCO4
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CC[C@]2(CC1)OCCCOC2
InChI	1/C21H28FN3O5/c1-15(26)23-12-17-13-25(20(27)30-17)16-3-4-19(18(22)11-16)24-7-5-21(6-8-24)14-28-9-2-10-29-21/h3-4,11,17H,2,5-10,12-14H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H28FN3O5/c1-15(26)23-12-17-13-25(20(27)30-17)16-3-4-19(18(22)11-16)24-7-5-21(6-8-24)14-28-9-2-10-29-21/h3-4,11,17H,2,5-10,12-14H2,1H3,(H,23,26)/t17-/m0/s1
AuxInfo	1/1/N:20,11,1,2,9,10,12,13,15,16,3,21,14,17,8,4,18,6,5,7,19,30,24,23,22,26,25,28,29,27/E:(5,6)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;;s11;s11;;s14;s9s10s17;s8;s18;s4s7s14;s5s12s13;s8s21;d7;d8;s7s18;s15s17;s16s19;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s24;/rC:2.5831,-.7077,0;3.1735,-1.5149,0;1.1797,-1.7281,0;1.5883,-.8097,0;2.7649,-2.4333,0;1.7659,-2.5446,0;1.3131,.9519,0;-2.9246,-1.1595,0;4.9399,-3.9397,0;3.542,-4.9624,0;5.426,-6.9179,0;4.3495,-3.1326,0;2.9516,-4.1553,0;;6.2331,-6.3275,0;4.4612,-6.655,0;5.5195,-4.6728,0;-.3065,.9519,0;4.5362,-4.8546,0;-3.8384,-1.5657,0;-1.9057,.2411,0;1.0014,0,0;3.3553,-3.2404,0;-2.8195,-.165,0;2.2646,1.2597,0;-2.116,-1.7478,0;.5007,1.5426,0;6.2747,-5.3283,0;4.0652,-5.7367,0;1.3595,-3.4583,0;2.7863,-.2509,0;3.6706,-1.4618,0;.6823,-1.7791,0;5.2861,-3.5789,0;5.3553,-4.218,0;3.6814,-5.4426,0;3.0933,-5.183,0;5.8036,-7.2456,0;5.1905,-7.3589,0;4.2101,-2.6525,0;4.7982,-2.912,0;2.6054,-4.5161,0;2.5361,-3.877,0;.0518,-.4973,0;-.4893,-.1031,0;6.7248,-6.2366,0;6.4311,-6.7866,0;4.4404,-7.1545,0;3.9695,-6.7459,0;5.3215,-4.2137,0;5.9231,-4.3776,0;-.5571,1.3846,0;-4.0415,-1.1088,0;-3.6353,-2.0226,0;-4.2953,-1.7687,0;-1.7026,-.2158,0;-2.1087,.698,0;-3.2238,.1291,0;
Duplicates	CHEMBL5191388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191388.sdf