CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111690_p7 (12764)

Formula C₂₁H₂₄FN₃O₄

MW 401.44

InChIKey FGFAHVLOQQKLNI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 3.1494

PSA 79.6

MR 116.849

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.76815

PM7_Total_Energy_ev -5104.42379

PM7_Electronic_Energy_ev -43092.30217

PM7_Dipole_Debye 48.05171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.799

PM7_LUMO_Energy_ev -2.315

PM7_COSMO_Area_square_ang 387.27

PM7_COSMO_Volue_cubic_ang 469.46

PM7_Electron_Affinity_ev 2.315

PM7_Ionization_Energy_ev 6.799

PM7_Energy_Gap_ev 4.484

PM7_Global_Hardness_ev 2.242

PM7_Global_Softness_ev 0.44603033006244425

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -0.5605

PM7_Electrophilicity_ev 4.631188447814451

OPENEYE_Name 3-~{tert}-butyl-7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8,11-pentaene-11-carboxylate

SMILES c1c2c3c(c(c1F)N4CC[NH+](CC4)C)OC(=Cn3cc(c2=O)C(=O)[O-])C(C)(C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1c(F)cc2c3c1oc(cn3cc(c2=O)C(=O)O)C(C)(C)C

InChI 1/C21H24FN3O4/c1-21(2,3)15-11-25-10-13(20(27)28)18(26)12-9-14(22)17(19(29-15)16(12)25)24-7-5-23(4)6-8-24/h9-11H,5-8H2,1-4H3,(H,27,28)/f/h23H

InChI_3D 1S/C21H24FN3O4/c1-21(2,3)15-11-25-10-13(20(27)28)18(26)12-9-14(22)17(19(29-15)16(12)25)24-7-5-23(4)6-8-24/h9-11H,5-8H2,1-4H3,(H,27,28)/p+1

AuxInfo 1/1/N:17,18,19,20,15,16,13,14,1,7,8,2,10,6,11,3,4,9,5,12,21,29,24,23,22,25,26,28,27/E:(1,2,3)(5,6)(7,8)(27,28)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-FHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;;s2;d7s9;d8;s10;;;s13;s14;;;;;s11s17s18s19;s3s7s8;s4s13s14;s15s16s20;d9;d12;s5s11;s12;s6;s1;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4805,-.0074,0;1.7576,3.0193,0;4.3437,-.5123,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;.7771,4.7803,0;2.7769,4.7581,0;1.7881,5.7691,0;-4.3333,2.194,0;1.777,4.7692,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;3.0621,2.7511,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;.7715,4.2803,0;.7826,5.2802,0;.2771,4.7858,0;2.7825,5.2581,0;2.7714,4.2581,0;3.2769,4.7526,0;1.2881,5.7747,0;2.288,5.7636,0;1.7936,6.2691,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;

Duplicates CHEMBL111690_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p7.sdf

Formula	C₂₁H₂₄FN₃O₄
MW	401.44
InChIKey	FGFAHVLOQQKLNI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	3.1494
PSA	79.6
MR	116.849
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.76815
PM7_Total_Energy_ev	-5104.42379
PM7_Electronic_Energy_ev	-43092.30217
PM7_Dipole_Debye	48.05171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.799
PM7_LUMO_Energy_ev	-2.315
PM7_COSMO_Area_square_ang	387.27
PM7_COSMO_Volue_cubic_ang	469.46
PM7_Electron_Affinity_ev	2.315
PM7_Ionization_Energy_ev	6.799
PM7_Energy_Gap_ev	4.484
PM7_Global_Hardness_ev	2.242
PM7_Global_Softness_ev	0.44603033006244425
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-0.5605
PM7_Electrophilicity_ev	4.631188447814451
OPENEYE_Name	3-~{tert}-butyl-7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8,11-pentaene-11-carboxylate
SMILES	c1c2c3c(c(c1F)N4CC[NH+](CC4)C)OC(=Cn3cc(c2=O)C(=O)[O-])C(C)(C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1c(F)cc2c3c1oc(cn3cc(c2=O)C(=O)O)C(C)(C)C
InChI	1/C21H24FN3O4/c1-21(2,3)15-11-25-10-13(20(27)28)18(26)12-9-14(22)17(19(29-15)16(12)25)24-7-5-23(4)6-8-24/h9-11H,5-8H2,1-4H3,(H,27,28)/f/h23H
InChI_3D	1S/C21H24FN3O4/c1-21(2,3)15-11-25-10-13(20(27)28)18(26)12-9-14(22)17(19(29-15)16(12)25)24-7-5-23(4)6-8-24/h9-11H,5-8H2,1-4H3,(H,27,28)/p+1
AuxInfo	1/1/N:17,18,19,20,15,16,13,14,1,7,8,2,10,6,11,3,4,9,5,12,21,29,24,23,22,25,26,28,27/E:(1,2,3)(5,6)(7,8)(27,28)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OOOO-FHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;;s2;d7s9;d8;s10;;;s13;s14;;;;;s11s17s18s19;s3s7s8;s4s13s14;s15s16s20;d9;d12;s5s11;s12;s6;s1;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:.8707,-.4993,0;1.7371,0,0;1.7393,1.0052,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4805,-.0074,0;1.7576,3.0193,0;4.3437,-.5123,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;.7771,4.7803,0;2.7769,4.7581,0;1.7881,5.7691,0;-4.3333,2.194,0;1.777,4.7692,0;2.6132,1.498,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.338,-1.5123,0;.8761,2.5245,0;5.2125,-.0172,0;-.8653,-.5013,0;.8712,-.9993,0;3.9176,1.2517,0;3.0621,2.7511,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;.7715,4.2803,0;.7826,5.2802,0;.2771,4.7858,0;2.7825,5.2581,0;2.7714,4.2581,0;3.2769,4.7526,0;1.2881,5.7747,0;2.288,5.7636,0;1.7936,6.2691,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;
Duplicates	CHEMBL111690_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111690_p7.sdf