CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193252_p0 (2535729)

Formula C₁₉H₂₅FN₄O₄

MW 392.43

InChIKey MPSWZEHHXKCAMU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.053

PSA 83.14

MR 110.12

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.45815

PM7_Total_Energy_ev -5062.87297

PM7_Electronic_Energy_ev -39548.5437

PM7_Dipole_Debye 3.54561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 396.59

PM7_COSMO_Volue_cubic_ang 449.85

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 2.0765916677324467

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-4,8-diazaspiro[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(CC3)NCCO4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)NCCO2

InChI 1/C19H25FN4O4/c1-13(25)21-11-15-12-24(18(26)28-15)14-2-3-17(16(20)10-14)23-7-4-19(5-8-23)22-6-9-27-19/h2-3,10,15,22H,4-9,11-12H2,1H3,(H,21,25)/f/h21H

InChI_3D 1S/C19H25FN4O4/c1-13(25)21-11-15-12-24(18(26)28-15)14-2-3-17(16(20)10-14)23-7-4-19(5-8-23)22-6-9-27-19/h2-3,10,15,22H,4-9,11-12H2,1H3,(H,21,25)/t15-/m0/s1

AuxInfo 1/1/N:18,1,2,9,10,13,11,12,15,3,19,14,8,4,16,6,5,7,17,28,23,20,22,21,25,24,27,26/E:(4,5)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s13;s14;s9s10;s8;s16;s13s17;s4s7s14;s5s11s12;s8s19;d7;d8;s7s16;s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s20;s23;/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;3.57,.5074,0;-4.5975,.7885,0;3.575,-.5016,0;-5.5463,.4725,0;2.0197,-.0049,0;-9.6782,-.8465,0;-7.2861,.2839,0;2.6088,.8144,0;-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;-1.005,1.7381,0;-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;3.6715,.997,0;4.0675,.4576,0;-4.1659,1.0409,0;-4.8038,1.2439,0;4.072,-.4469,0;3.6814,-.9901,0;-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;2.4519,1.2892,0;-8.5755,.5797,0;

Duplicates CHEMBL5193252_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p0.sdf

Formula	C₁₉H₂₅FN₄O₄
MW	392.43
InChIKey	MPSWZEHHXKCAMU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.053
PSA	83.14
MR	110.12
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.45815
PM7_Total_Energy_ev	-5062.87297
PM7_Electronic_Energy_ev	-39548.5437
PM7_Dipole_Debye	3.54561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	396.59
PM7_COSMO_Volue_cubic_ang	449.85
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	2.0765916677324467
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-4,8-diazaspiro[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(CC3)NCCO4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)NCCO2
InChI	1/C19H25FN4O4/c1-13(25)21-11-15-12-24(18(26)28-15)14-2-3-17(16(20)10-14)23-7-4-19(5-8-23)22-6-9-27-19/h2-3,10,15,22H,4-9,11-12H2,1H3,(H,21,25)/f/h21H
InChI_3D	1S/C19H25FN4O4/c1-13(25)21-11-15-12-24(18(26)28-15)14-2-3-17(16(20)10-14)23-7-4-19(5-8-23)22-6-9-27-19/h2-3,10,15,22H,4-9,11-12H2,1H3,(H,21,25)/t15-/m0/s1
AuxInfo	1/1/N:18,1,2,9,10,13,11,12,15,3,19,14,8,4,16,6,5,7,17,28,23,20,22,21,25,24,27,26/E:(4,5)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s13;s14;s9s10;s8;s16;s13s17;s4s7s14;s5s11s12;s8s19;d7;d8;s7s16;s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s20;s23;/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;3.57,.5074,0;-4.5975,.7885,0;3.575,-.5016,0;-5.5463,.4725,0;2.0197,-.0049,0;-9.6782,-.8465,0;-7.2861,.2839,0;2.6088,.8144,0;-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;-1.005,1.7381,0;-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;3.6715,.997,0;4.0675,.4576,0;-4.1659,1.0409,0;-4.8038,1.2439,0;4.072,-.4469,0;3.6814,-.9901,0;-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;2.4519,1.2892,0;-8.5755,.5797,0;
Duplicates	CHEMBL5193252_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p0.sdf