CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104960_s0 (5148)

Formula C₁₆H₁₇FN₄O₅

MW 364.33

InChIKey LFJDLIWGUZJWMJ-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.8571

PSA 123.32

MR 93.6081

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.46639

PM7_Total_Energy_ev -4880.50732

PM7_Electronic_Energy_ev -33941.15911

PM7_Dipole_Debye 9.49522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 365.5

PM7_COSMO_Volue_cubic_ang 400.04

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 3.165504174174174

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

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

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)C1=NO[C@H](C1)C(=O)N

InChI 1/C16H17FN4O5/c1-8(22)19-6-10-7-21(16(24)25-10)9-2-3-11(12(17)4-9)13-5-14(15(18)23)26-20-13/h2-4,10,14H,5-7H2,1H3,(H2,18,23)(H,19,22)/f/h19H,18H2

InChI_3D 1S/C16H17FN4O5/c1-8(22)19-6-10-7-21(16(24)25-10)9-2-3-11(12(17)4-9)13-5-14(15(18)23)26-20-13/h2-4,10,14H,5-7H2,1H3,(H2,18,23)(H,19,22)/t10-,14+/m0/s1

AuxInfo 1/1/N:15,2,1,3,11,16,12,10,5,14,4,6,7,13,9,8,26,19,20,17,18,23,22,21,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s7;;s9s11;s12;s10;s14;d7;s5s8s12;s9;s10s16;d8;d9;d10;s8s14;s13s17;s6;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;/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;-.8077,1.8171,0;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;-.309,2.6838,0;5.1578,-6.2894,0;4.9347,-2.4495,0;-1.8077,1.8157,0;3.8612,-7.4379,0;4.6468,-4.2126,0;.5008,1.5426,0;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;-.7634,.7487,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;4.1205,-5.8724,0;4.869,-5.2093,0;.191,2.6846,0;-.5596,3.1165,0;5.6477,-6.1895,0;

Duplicates CHEMBL104960_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104960_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104960_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104960_s0.sdf

Formula	C₁₆H₁₇FN₄O₅
MW	364.33
InChIKey	LFJDLIWGUZJWMJ-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.8571
PSA	123.32
MR	93.6081
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.46639
PM7_Total_Energy_ev	-4880.50732
PM7_Electronic_Energy_ev	-33941.15911
PM7_Dipole_Debye	9.49522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	365.5
PM7_COSMO_Volue_cubic_ang	400.04
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	3.165504174174174
OPENEYE_Name	(5~{R})-3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-4,5-dihydroisoxazole-5-carboxamide
SMILES	c1cc(cc(c1C2=NOC(C2)C(=O)N)F)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)C1=NO[C@H](C1)C(=O)N
InChI	1/C16H17FN4O5/c1-8(22)19-6-10-7-21(16(24)25-10)9-2-3-11(12(17)4-9)13-5-14(15(18)23)26-20-13/h2-4,10,14H,5-7H2,1H3,(H2,18,23)(H,19,22)/f/h19H,18H2
InChI_3D	1S/C16H17FN4O5/c1-8(22)19-6-10-7-21(16(24)25-10)9-2-3-11(12(17)4-9)13-5-14(15(18)23)26-20-13/h2-4,10,14H,5-7H2,1H3,(H2,18,23)(H,19,22)/t10-,14+/m0/s1
AuxInfo	1/1/N:15,2,1,3,11,16,12,10,5,14,4,6,7,13,9,8,26,19,20,17,18,23,22,21,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s7;;s9s11;s12;s10;s14;d7;s5s8s12;s9;s10s16;d8;d9;d10;s8s14;s13s17;s6;s1;s2;s3;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s19;s19;s20;/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;-.8077,1.8171,0;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;-.309,2.6838,0;5.1578,-6.2894,0;4.9347,-2.4495,0;-1.8077,1.8157,0;3.8612,-7.4379,0;4.6468,-4.2126,0;.5008,1.5426,0;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;-.7634,.7487,0;3.4949,-5.1618,0;5.1298,-8.318,0;5.8784,-7.655,0;5.8356,-8.3608,0;4.1205,-5.8724,0;4.869,-5.2093,0;.191,2.6846,0;-.5596,3.1165,0;5.6477,-6.1895,0;
Duplicates	CHEMBL104960_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104960_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104960_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104960_s0.sdf