CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193252_p7 (2535730)

Formula C₁₉H₂₆FN₄O₄

MW 393.44

InChIKey MPSWZEHHXKCAMU-YJTKRENNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.2672

PSA 87.72

MR 111.083

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.44449

PM7_Total_Energy_ev -5069.67652

PM7_Electronic_Energy_ev -40322.96593

PM7_Dipole_Debye 28.3995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev -3.835

PM7_COSMO_Area_square_ang 395.45

PM7_COSMO_Volue_cubic_ang 451.32

PM7_Electron_Affinity_ev 3.835

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -7.18

PM7_Electronigativity_ev 7.18

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 7.7058893871449925

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-8-aza-4-azoniaspiro[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)[NH2+]CCO4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)OCC[NH2+]2

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)/p+1/fC19H26FN4O4/h21-22H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCN+NNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.1746,1.0622,0;-8.5755,.5797,0;2.8099,1.2722,0;

Duplicates CHEMBL5193252_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p7.sdf

Formula	C₁₉H₂₆FN₄O₄
MW	393.44
InChIKey	MPSWZEHHXKCAMU-YJTKRENNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.2672
PSA	87.72
MR	111.083
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.44449
PM7_Total_Energy_ev	-5069.67652
PM7_Electronic_Energy_ev	-40322.96593
PM7_Dipole_Debye	28.3995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	-3.835
PM7_COSMO_Area_square_ang	395.45
PM7_COSMO_Volue_cubic_ang	451.32
PM7_Electron_Affinity_ev	3.835
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-7.18
PM7_Electronigativity_ev	7.18
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	7.7058893871449925
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-8-aza-4-azoniaspiro[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)[NH2+]CCO4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)OCC[NH2+]2
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)/p+1/fC19H26FN4O4/h21-22H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCN+NNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;2.1746,1.0622,0;-8.5755,.5797,0;2.8099,1.2722,0;
Duplicates	CHEMBL5193252_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193252_p7.sdf