CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197895_s0 (2540800)

Formula C₁₉H₂₃F₂N₃O₅

MW 411.41

InChIKey CPYPHPPGEPTGJN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 0.66

logP 2.0992

PSA 80.34

MR 104.54

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.52839

PM7_Total_Energy_ev -5610.48189

PM7_Electronic_Energy_ev -42658.78596

PM7_Dipole_Debye 4.62525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 398.52

PM7_COSMO_Volue_cubic_ang 453.75

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.2940336955156386

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-[(6~{S},8~{S})-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(C(C3)F)OCCO4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCC2([C@H](C1)F)OCCO2

InChI 1/C19H23F2N3O5/c1-12(25)22-9-14-10-24(18(26)29-14)13-2-3-16(15(20)8-13)23-5-4-19(17(21)11-23)27-6-7-28-19/h2-3,8,14,17H,4-7,9-11H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H23F2N3O5/c1-12(25)22-9-14-10-24(18(26)29-14)13-2-3-16(15(20)8-13)23-5-4-19(17(21)11-23)27-6-7-28-19/h2-3,8,14,17H,4-7,9-11H2,1H3,(H,22,25)/t14-,17-/m0/s1

AuxInfo 1/1/N:18,1,2,9,10,13,14,3,19,12,11,8,4,16,6,5,15,7,17,28,29,22,21,20,24,23,26,27,25/E:(6,7)(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;;;;s13;s11;s12;s9s15;s8;s16;s4s7s12;s5s10s11;s8s19;d7;d8;s7s16;s13s17;s14s17;s6;s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s22;/rC:-2.4988,-.8755,0;-1.4988,-.8741,0;-2.5063,.8596,0;-3.0051,-.0131,0;-1,-.0014,0;-1.5012,.8699,0;-4.5882,-.8333,0;-8.684,-.7387,0;1.5163,-.869,0;.5073,-.869,0;.5073,.8746,0;-4.5975,.7885,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;-5.5463,.4725,0;2.0197,-.0049,0;-9.6782,-.8465,0;-7.2861,.2839,0;-4.0051,-.0189,0;;-8.2803,.1761,0;-4.2735,-1.7825,0;-8.0936,-1.5458,0;-5.545,-.5278,0;2.617,-.8182,0;2.6088,.8144,0;-1.005,1.7381,0;1.3439,1.8596,0;-2.747,-1.3096,0;-1.2476,-1.3064,0;-2.7595,1.2907,0;1.9857,-1.0412,0;1.4288,-1.3613,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-4.1659,1.0409,0;-4.8038,1.2439,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-5.6528,.961,0;-9.6243,-1.3436,0;-10.1753,-.9004,0;-9.7321,-.3494,0;-7.34,.781,0;-7.2322,-.2132,0;-8.5755,.5797,0;

Duplicates CHEMBL5197895_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197895_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197895_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197895_s0.sdf

Formula	C₁₉H₂₃F₂N₃O₅
MW	411.41
InChIKey	CPYPHPPGEPTGJN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	0.66
logP	2.0992
PSA	80.34
MR	104.54
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.52839
PM7_Total_Energy_ev	-5610.48189
PM7_Electronic_Energy_ev	-42658.78596
PM7_Dipole_Debye	4.62525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	398.52
PM7_COSMO_Volue_cubic_ang	453.75
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.2940336955156386
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[(6~{S},8~{S})-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(C(C3)F)OCCO4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCC2([C@H](C1)F)OCCO2
InChI	1/C19H23F2N3O5/c1-12(25)22-9-14-10-24(18(26)29-14)13-2-3-16(15(20)8-13)23-5-4-19(17(21)11-23)27-6-7-28-19/h2-3,8,14,17H,4-7,9-11H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H23F2N3O5/c1-12(25)22-9-14-10-24(18(26)29-14)13-2-3-16(15(20)8-13)23-5-4-19(17(21)11-23)27-6-7-28-19/h2-3,8,14,17H,4-7,9-11H2,1H3,(H,22,25)/t14-,17-/m0/s1
AuxInfo	1/1/N:18,1,2,9,10,13,14,3,19,12,11,8,4,16,6,5,15,7,17,28,29,22,21,20,24,23,26,27,25/E:(6,7)(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;;;;s13;s11;s12;s9s15;s8;s16;s4s7s12;s5s10s11;s8s19;d7;d8;s7s16;s13s17;s14s17;s6;s15;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s22;/rC:-2.4988,-.8755,0;-1.4988,-.8741,0;-2.5063,.8596,0;-3.0051,-.0131,0;-1,-.0014,0;-1.5012,.8699,0;-4.5882,-.8333,0;-8.684,-.7387,0;1.5163,-.869,0;.5073,-.869,0;.5073,.8746,0;-4.5975,.7885,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;-5.5463,.4725,0;2.0197,-.0049,0;-9.6782,-.8465,0;-7.2861,.2839,0;-4.0051,-.0189,0;;-8.2803,.1761,0;-4.2735,-1.7825,0;-8.0936,-1.5458,0;-5.545,-.5278,0;2.617,-.8182,0;2.6088,.8144,0;-1.005,1.7381,0;1.3439,1.8596,0;-2.747,-1.3096,0;-1.2476,-1.3064,0;-2.7595,1.2907,0;1.9857,-1.0412,0;1.4288,-1.3613,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-4.1659,1.0409,0;-4.8038,1.2439,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-5.6528,.961,0;-9.6243,-1.3436,0;-10.1753,-.9004,0;-9.7321,-.3494,0;-7.34,.781,0;-7.2322,-.2132,0;-8.5755,.5797,0;
Duplicates	CHEMBL5197895_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197895_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197895_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197895_s0.sdf