CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105103_s0_p7 (5304)

Formula C₁₈H₂₄FN₄O₄

MW 379.41

InChIKey DAGLPJRKIBBBCN-XFCLXNSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP -0.184

PSA 84.67

MR 104.468

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.08316

PM7_Total_Energy_ev -4918.54767

PM7_Electronic_Energy_ev -37407.05849

PM7_Dipole_Debye 25.19005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 393.26

PM7_COSMO_Volue_cubic_ang 446.69

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -7.8165

PM7_Electronigativity_ev 7.8165

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 8.327337092817228

OPENEYE_Name [(5~{R})-3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-4,5-dihydroisoxazol-5-yl]methyl-dimethyl-ammonium

SMILES c1cc(cc(c1C2=NOC(C2)C[NH+](C)C)F)N3C(=O)OC(C3)CNC(=O)C

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

InChI 1/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/p+1/fC18H24FN4O4/h20,22H/q+1

InChI_3D 1S/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/p+1/t13-,14+/m1/s1

AuxInfo 1/1/N:14,15,16,2,1,3,10,18,17,11,9,5,12,13,4,6,7,8,27,21,19,22,20,24,23,25,26/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s7;;s10;s11;s9;;;s12;s13;d7;s5s8s11;s9s18;s15s16s17;d8;d9;s8s13;s12s19;s6;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/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;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-.8196,3.8326,0;-2.1861,4.1967,0;-1.1837,2.4661,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;-1.6849,3.3314,0;4.9347,-2.4495,0;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;-.569,3.4,0;-.3869,4.0833,0;-1.0702,4.2653,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.4367,4.6294,0;-1.6163,2.2155,0;-.751,2.7167,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;-2.1175,3.0808,0;

Duplicates CHEMBL105103_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p7.sdf

Formula	C₁₈H₂₄FN₄O₄
MW	379.41
InChIKey	DAGLPJRKIBBBCN-XFCLXNSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	-0.184
PSA	84.67
MR	104.468
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.08316
PM7_Total_Energy_ev	-4918.54767
PM7_Electronic_Energy_ev	-37407.05849
PM7_Dipole_Debye	25.19005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	393.26
PM7_COSMO_Volue_cubic_ang	446.69
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-7.8165
PM7_Electronigativity_ev	7.8165
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	8.327337092817228
OPENEYE_Name	[(5~{R})-3-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]-4,5-dihydroisoxazol-5-yl]methyl-dimethyl-ammonium
SMILES	c1cc(cc(c1C2=NOC(C2)C[NH+](C)C)F)N3C(=O)OC(C3)CNC(=O)C
Canonical_SMILES	C[NH+](C[C@@H]1ON=C(C1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C)C
InChI	1/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/p+1/fC18H24FN4O4/h20,22H/q+1
InChI_3D	1S/C18H23FN4O4/c1-11(24)20-8-14-10-23(18(25)26-14)12-4-5-15(16(19)6-12)17-7-13(27-21-17)9-22(2)3/h4-6,13-14H,7-10H2,1-3H3,(H,20,24)/p+1/t13-,14+/m1/s1
AuxInfo	1/1/N:14,15,16,2,1,3,10,18,17,11,9,5,12,13,4,6,7,8,27,21,19,22,20,24,23,25,26/E:(2,3)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s7;;s10;s11;s9;;;s12;s13;d7;s5s8s11;s9s18;s15s16s17;d8;d9;s8s13;s12s19;s6;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s22;/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;4.841,-7.2379,0;;3.0251,-4.2012,0;-.3065,.9518,0;3.8317,-4.7923,0;5.5041,-7.9865,0;-.8196,3.8326,0;-2.1861,4.1967,0;-1.1837,2.4661,0;4.4947,-5.5408,0;1.3133,.9518,0;3.3409,-3.2509,0;5.1578,-6.2894,0;-1.6849,3.3314,0;4.9347,-2.4495,0;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;-.569,3.4,0;-.3869,4.0833,0;-1.0702,4.2653,0;-1.7535,4.4473,0;-2.6188,3.9461,0;-2.4367,4.6294,0;-1.6163,2.2155,0;-.751,2.7167,0;4.1205,-5.8724,0;4.869,-5.2093,0;5.6477,-6.1895,0;-2.1175,3.0808,0;
Duplicates	CHEMBL105103_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105103_s0_p7.sdf