CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195427 (2538148)

Formula C₁₉H₂₄FN₃O₃S₂

MW 425.54

InChIKey BPXXFRJSZSJDHD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.5844

PSA 112.48

MR 117.501

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.57114

PM7_Total_Energy_ev -4921.79577

PM7_Electronic_Energy_ev -38658.17648

PM7_Dipole_Debye 3.28287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.037

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 410.79

PM7_COSMO_Volue_cubic_ang 475.03

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.037

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 2.391820777160983

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

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)SCCS4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCC2(CC1)SCCS2

InChI 1/C19H24FN3O3S2/c1-13(24)21-11-15-12-23(18(25)26-15)14-2-3-17(16(20)10-14)22-6-4-19(5-7-22)27-8-9-28-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H24FN3O3S2/c1-13(24)21-11-15-12-23(18(25)26-15)14-2-3-17(16(20)10-14)22-6-4-19(5-7-22)27-8-9-28-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/t15-/m0/s1

AuxInfo 1/1/N:18,1,2,9,10,11,12,14,15,3,19,13,8,4,16,6,5,7,17,26,22,21,20,24,23,25,27,28/E:(4,5)(6,7)(8,9)(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s14;s13;s9s10;s8;s16;s4s7s13;s5s11s12;s8s19;d7;d8;s7s16;s6;s14s17;s15s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;-4.5975,.7885,0;3.575,-.5016,0;3.57,.5074,0;-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;-1.005,1.7381,0;2.617,-.8182,0;2.6088,.8144,0;-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;1.4301,1.3671,0;1.9866,1.0444,0;.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;-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 CHEMBL5195427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195427.sdf

Formula	C₁₉H₂₄FN₃O₃S₂
MW	425.54
InChIKey	BPXXFRJSZSJDHD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.5844
PSA	112.48
MR	117.501
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.57114
PM7_Total_Energy_ev	-4921.79577
PM7_Electronic_Energy_ev	-38658.17648
PM7_Dipole_Debye	3.28287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.037
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	410.79
PM7_COSMO_Volue_cubic_ang	475.03
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.037
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	2.391820777160983
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)SCCS4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCC2(CC1)SCCS2
InChI	1/C19H24FN3O3S2/c1-13(24)21-11-15-12-23(18(25)26-15)14-2-3-17(16(20)10-14)22-6-4-19(5-7-22)27-8-9-28-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H24FN3O3S2/c1-13(24)21-11-15-12-23(18(25)26-15)14-2-3-17(16(20)10-14)22-6-4-19(5-7-22)27-8-9-28-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/t15-/m0/s1
AuxInfo	1/1/N:18,1,2,9,10,11,12,14,15,3,19,13,8,4,16,6,5,7,17,26,22,21,20,24,23,25,27,28/E:(4,5)(6,7)(8,9)(27,28)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s14;s13;s9s10;s8;s16;s4s7s13;s5s11s12;s8s19;d7;d8;s7s16;s6;s14s17;s15s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;-4.5975,.7885,0;3.575,-.5016,0;3.57,.5074,0;-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;-1.005,1.7381,0;2.617,-.8182,0;2.6088,.8144,0;-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;1.4301,1.3671,0;1.9866,1.0444,0;.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;-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	CHEMBL5195427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195427.sdf