CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105143_s0 (5344)

Formula C₁₉H₂₃FN₄O₆

MW 422.41

InChIKey MRZHAYCHQJSWCS-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.825

PSA 118.56

MR 109.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.67315

PM7_Total_Energy_ev -5624.9286

PM7_Electronic_Energy_ev -42095.96211

PM7_Dipole_Debye 8.44339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 435.62

PM7_COSMO_Volue_cubic_ang 478.33

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 3.0847134777376652

OPENEYE_Name (5~{R})-3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-~{N}-(2-methoxyethyl)-4,5-dihydroisoxazole-5-carboxamide

SMILES c1cc(cc(c1C2=NOC(C2)C(=O)NCCOC)F)N3C(=O)OC(C3)CNC(=O)C

Canonical_SMILES COCCNC(=O)[C@@H]1ON=C(C1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C

InChI 1/C19H23FN4O6/c1-11(25)22-9-13-10-24(19(27)29-13)12-3-4-14(15(20)7-12)16-8-17(30-23-16)18(26)21-5-6-28-2/h3-4,7,13,17H,5-6,8-10H2,1-2H3,(H,21,26)(H,22,25)/f/h21-22H

InChI_3D 1S/C19H23FN4O6/c1-11(25)22-9-13-10-24(19(27)29-13)12-3-4-14(15(20)7-12)16-8-17(30-23-16)18(26)21-5-6-28-2/h3-4,7,13,17H,5-6,8-10H2,1-2H3,(H,21,26)(H,22,25)/t13-,17+/m0/s1

AuxInfo 1/1/N:15,16,2,1,18,19,3,11,17,12,10,5,14,4,6,7,13,9,8,30,22,23,20,21,26,25,24,29,27,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s7;;s9s11;s12;s10;;s14;;s18;d7;s5s8s12;s9s18;s10s17;d8;d9;d10;s8s14;s13s20;s16s19;s6;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;3.1704,-1.522,0;1.5883,-.8097,0;2.7577,-2.4386,0;2.5878,-.7029,0;1.0015,0,0;4.3426,-3.2554,0;-1.9056,.241,0;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-2.2938,4.8071,0;4.4947,-5.5408,0;-2.6092,1.8237,0;-2.504,2.8182,0;1.3133,.9518,0;3.3409,-3.2509,0;-2.7143,.8292,0;5.1578,-6.2894,0;4.9347,-2.4495,0;-2.0108,-.7535,0;3.8612,-7.4379,0;4.6468,-4.2126,0;.5008,1.5426,0;-2.3989,3.8126,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;3.668,-1.4733,0;.0518,-.4973,0;-.4893,-.1031,0;2.5695,-3.9951,0;2.7729,-4.6329,0;-.5571,1.3845,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;-2.791,4.8596,0;-1.7966,4.7545,0;-2.2412,5.3043,0;4.1205,-5.8724,0;4.869,-5.2093,0;-2.1119,1.7711,0;-3.1064,1.8763,0;-3.0013,2.8707,0;-2.0068,2.7656,0;-3.1712,.6261,0;5.6477,-6.1895,0;

Duplicates CHEMBL105143_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105143_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105143_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105143_s0.sdf

Formula	C₁₉H₂₃FN₄O₆
MW	422.41
InChIKey	MRZHAYCHQJSWCS-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.825
PSA	118.56
MR	109.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.67315
PM7_Total_Energy_ev	-5624.9286
PM7_Electronic_Energy_ev	-42095.96211
PM7_Dipole_Debye	8.44339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	435.62
PM7_COSMO_Volue_cubic_ang	478.33
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	3.0847134777376652
OPENEYE_Name	(5~{R})-3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-~{N}-(2-methoxyethyl)-4,5-dihydroisoxazole-5-carboxamide
SMILES	c1cc(cc(c1C2=NOC(C2)C(=O)NCCOC)F)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	COCCNC(=O)[C@@H]1ON=C(C1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C
InChI	1/C19H23FN4O6/c1-11(25)22-9-13-10-24(19(27)29-13)12-3-4-14(15(20)7-12)16-8-17(30-23-16)18(26)21-5-6-28-2/h3-4,7,13,17H,5-6,8-10H2,1-2H3,(H,21,26)(H,22,25)/f/h21-22H
InChI_3D	1S/C19H23FN4O6/c1-11(25)22-9-13-10-24(19(27)29-13)12-3-4-14(15(20)7-12)16-8-17(30-23-16)18(26)21-5-6-28-2/h3-4,7,13,17H,5-6,8-10H2,1-2H3,(H,21,26)(H,22,25)/t13-,17+/m0/s1
AuxInfo	1/1/N:15,16,2,1,18,19,3,11,17,12,10,5,14,4,6,7,13,9,8,30,22,23,20,21,26,25,24,29,27,28/F:m/rA:53cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s7;;s9s11;s12;s10;;s14;;s18;d7;s5s8s12;s9s18;s10s17;d8;d9;d10;s8s14;s13s20;s16s19;s6;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;3.1704,-1.522,0;1.5883,-.8097,0;2.7577,-2.4386,0;2.5878,-.7029,0;1.0015,0,0;4.3426,-3.2554,0;-1.9056,.241,0;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-2.2938,4.8071,0;4.4947,-5.5408,0;-2.6092,1.8237,0;-2.504,2.8182,0;1.3133,.9518,0;3.3409,-3.2509,0;-2.7143,.8292,0;5.1578,-6.2894,0;4.9347,-2.4495,0;-2.0108,-.7535,0;3.8612,-7.4379,0;4.6468,-4.2126,0;.5008,1.5426,0;-2.3989,3.8126,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;3.668,-1.4733,0;.0518,-.4973,0;-.4893,-.1031,0;2.5695,-3.9951,0;2.7729,-4.6329,0;-.5571,1.3845,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;-2.791,4.8596,0;-1.7966,4.7545,0;-2.2412,5.3043,0;4.1205,-5.8724,0;4.869,-5.2093,0;-2.1119,1.7711,0;-3.1064,1.8763,0;-3.0013,2.8707,0;-2.0068,2.7656,0;-3.1712,.6261,0;5.6477,-6.1895,0;
Duplicates	CHEMBL105143_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105143_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105143_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105143_s0.sdf