CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195284 (2537980)

Formula C₂₁H₂₈FN₃O₅

MW 421.47

InChIKey CKVGWUDDKGHEFL-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 1.76

logP 2.9314

PSA 80.34

MR 114.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.00663

PM7_Total_Energy_ev -5458.4359

PM7_Electronic_Energy_ev -44388.26642

PM7_Dipole_Debye 3.78781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.946

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 422.54

PM7_COSMO_Volue_cubic_ang 484.84

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 7.946

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.0395

PM7_Electronigativity_ev 4.0395

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.0885140471009853

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-(7,12-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)OCCCCO4

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCC2(CC1)OCCCCO2

InChI 1/C21H28FN3O5/c1-15(26)23-13-17-14-25(20(27)30-17)16-4-5-19(18(22)12-16)24-8-6-21(7-9-24)28-10-2-3-11-29-21/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H28FN3O5/c1-15(26)23-13-17-14-25(20(27)30-17)16-4-5-19(18(22)12-16)24-8-6-21(7-9-24)28-10-2-3-11-29-21/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,23,26)/t17-/m0/s1

AuxInfo 1/1/N:20,9,10,1,2,11,12,13,14,16,17,3,21,15,8,4,18,6,5,7,19,30,24,23,22,26,25,28,29,27/E:(2,3)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;;;s11;s12;;s9;s10;s15;s11s12;s8;s18;s4s7s15;s5s13s14;s8s21;d7;d8;s7s18;s16s19;s17s19;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;5.426,-6.9179,0;6.2331,-6.3275,0;4.9399,-3.9397,0;3.542,-4.9624,0;4.3495,-3.1326,0;2.9516,-4.1553,0;;4.4612,-6.655,0;6.2747,-5.3283,0;-.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;4.0652,-5.7367,0;5.5195,-4.6728,0;1.3595,-3.4583,0;2.7863,-.2509,0;3.6706,-1.4618,0;.6823,-1.7791,0;5.8036,-7.2456,0;5.1905,-7.3589,0;6.7248,-6.2366,0;6.4311,-6.7866,0;5.2861,-3.5789,0;5.3553,-4.218,0;3.6814,-5.4426,0;3.0933,-5.183,0;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;4.4404,-7.1545,0;3.9695,-6.7459,0;6.5102,-4.8873,0;6.7571,-5.4598,0;-.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 CHEMBL5195284

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195284.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195284.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195284.sdf

Formula	C₂₁H₂₈FN₃O₅
MW	421.47
InChIKey	CKVGWUDDKGHEFL-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	1.76
logP	2.9314
PSA	80.34
MR	114.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.00663
PM7_Total_Energy_ev	-5458.4359
PM7_Electronic_Energy_ev	-44388.26642
PM7_Dipole_Debye	3.78781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.946
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	422.54
PM7_COSMO_Volue_cubic_ang	484.84
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	7.946
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.0395
PM7_Electronigativity_ev	4.0395
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.0885140471009853
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-(7,12-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)OCCCCO4
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCC2(CC1)OCCCCO2
InChI	1/C21H28FN3O5/c1-15(26)23-13-17-14-25(20(27)30-17)16-4-5-19(18(22)12-16)24-8-6-21(7-9-24)28-10-2-3-11-29-21/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H28FN3O5/c1-15(26)23-13-17-14-25(20(27)30-17)16-4-5-19(18(22)12-16)24-8-6-21(7-9-24)28-10-2-3-11-29-21/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,23,26)/t17-/m0/s1
AuxInfo	1/1/N:20,9,10,1,2,11,12,13,14,16,17,3,21,15,8,4,18,6,5,7,19,30,24,23,22,26,25,28,29,27/E:(2,3)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;;;s11;s12;;s9;s10;s15;s11s12;s8;s18;s4s7s15;s5s13s14;s8s21;d7;d8;s7s18;s16s19;s17s19;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;5.426,-6.9179,0;6.2331,-6.3275,0;4.9399,-3.9397,0;3.542,-4.9624,0;4.3495,-3.1326,0;2.9516,-4.1553,0;;4.4612,-6.655,0;6.2747,-5.3283,0;-.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;4.0652,-5.7367,0;5.5195,-4.6728,0;1.3595,-3.4583,0;2.7863,-.2509,0;3.6706,-1.4618,0;.6823,-1.7791,0;5.8036,-7.2456,0;5.1905,-7.3589,0;6.7248,-6.2366,0;6.4311,-6.7866,0;5.2861,-3.5789,0;5.3553,-4.218,0;3.6814,-5.4426,0;3.0933,-5.183,0;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;4.4404,-7.1545,0;3.9695,-6.7459,0;6.5102,-4.8873,0;6.7571,-5.4598,0;-.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	CHEMBL5195284
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195284.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195284.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195284.sdf