CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106279_p7 (6601)

Formula C₁₉H₂₀F₃N₃O₄

MW 411.38

InChIKey QGGPELITJPDRAG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

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 -0.11

logP 2.744

PSA 76.21

MR 107.704

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.96946

PM7_Total_Energy_ev -5735.42358

PM7_Electronic_Energy_ev -45699.16256

PM7_Dipole_Debye 46.23165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.876

PM7_LUMO_Energy_ev -2.283

PM7_COSMO_Area_square_ang 369.61

PM7_COSMO_Volue_cubic_ang 453.74

PM7_Electron_Affinity_ev 2.283

PM7_Ionization_Energy_ev 6.876

PM7_Energy_Gap_ev 4.593

PM7_Global_Hardness_ev 2.2965

PM7_Global_Softness_ev 0.43544524276072283

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -0.574125

PM7_Electrophilicity_ev 4.566039679947747

OPENEYE_Name 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC[NH+](CC3)C)OC(F)F)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES C[NH+]1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C19H20F3N3O4/c1-23-4-6-24(7-5-23)15-13(20)8-11-14(17(15)29-19(21)22)25(10-2-3-10)9-12(16(11)26)18(27)28/h8-10,19H,2-7H2,1H3,(H,27,28)/f/h23H

InChI_3D 1S/C19H20F3N3O4/c1-23-4-6-24(7-5-23)15-13(20)8-11-14(17(15)29-19(21)22)25(10-2-3-10)9-12(16(11)26)18(27)28/h8-10,19H,2-7H2,1H3,(H,27,28)/p+1

AuxInfo 1/1/N:18,11,12,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,19,27,28,29,22,21,20,23,24,25,26/E:(2,3)(4,5)(6,7)(21,22)(27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNN+OOO-OFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s3s7s17;s4s13s14;s15s16s18;d8;d10;s10;s5s19;s6;s19;s19;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-4.9839,2.567,0;.0047,3.0185,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-4.8947,2.0751,0;-5.0731,3.059,0;-5.4759,2.4778,0;-.4283,3.2685,0;-3.4335,3.349,0;

Duplicates CHEMBL106279_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p7.sdf

Formula	C₁₉H₂₀F₃N₃O₄
MW	411.38
InChIKey	QGGPELITJPDRAG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
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	-0.11
logP	2.744
PSA	76.21
MR	107.704
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.96946
PM7_Total_Energy_ev	-5735.42358
PM7_Electronic_Energy_ev	-45699.16256
PM7_Dipole_Debye	46.23165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.876
PM7_LUMO_Energy_ev	-2.283
PM7_COSMO_Area_square_ang	369.61
PM7_COSMO_Volue_cubic_ang	453.74
PM7_Electron_Affinity_ev	2.283
PM7_Ionization_Energy_ev	6.876
PM7_Energy_Gap_ev	4.593
PM7_Global_Hardness_ev	2.2965
PM7_Global_Softness_ev	0.43544524276072283
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-0.574125
PM7_Electrophilicity_ev	4.566039679947747
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC[NH+](CC3)C)OC(F)F)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	C[NH+]1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C19H20F3N3O4/c1-23-4-6-24(7-5-23)15-13(20)8-11-14(17(15)29-19(21)22)25(10-2-3-10)9-12(16(11)26)18(27)28/h8-10,19H,2-7H2,1H3,(H,27,28)/f/h23H
InChI_3D	1S/C19H20F3N3O4/c1-23-4-6-24(7-5-23)15-13(20)8-11-14(17(15)29-19(21)22)25(10-2-3-10)9-12(16(11)26)18(27)28/h8-10,19H,2-7H2,1H3,(H,27,28)/p+1
AuxInfo	1/1/N:18,11,12,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,19,27,28,29,22,21,20,23,24,25,26/E:(2,3)(4,5)(6,7)(21,22)(27,28)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNN+OOO-OFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s3s7s17;s4s13s14;s15s16s18;d8;d10;s10;s5s19;s6;s19;s19;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-4.9839,2.567,0;.0047,3.0185,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-4.8947,2.0751,0;-5.0731,3.059,0;-5.4759,2.4778,0;-.4283,3.2685,0;-3.4335,3.349,0;
Duplicates	CHEMBL106279_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p7.sdf