CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106279_p0 (6600)

Formula C₁₉H₂₀F₃N₃O₄

MW 411.38

InChIKey QGGPELITJPDRAG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 -0.48

logP 2.5298

PSA 75.01

MR 106.741

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.2685

PM7_Total_Energy_ev -5738.74435

PM7_Electronic_Energy_ev -45368.96005

PM7_Dipole_Debye 7.50092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 370.13

PM7_COSMO_Volue_cubic_ang 452.54

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.286843618109733

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

SMILES c1c2c(c(c(c1F)N3CCN(CC3)C)OC(F)F)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES CN1CCN(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/h27H

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)

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:18,11,12,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,19,27,28,29,22,21,20,23,25,24,26/E:(2,3)(4,5)(6,7)(21,22)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.5183,2.8794,0;-2.3813,1.3745,0;-2.3903,3.3794,0;-3.2532,1.8744,0;2.6176,3.2625,0;-4.1295,3.3768,0;.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;-1.0258,2.7931,0;-1.3483,3.3496,0;-2.7012,.9902,0;-2.058,.993,0;-2.0693,3.7627,0;-2.7113,3.7627,0;-3.7462,1.9579,0;-3.4219,1.4038,0;2.1255,3.3511,0;-3.8808,3.8105,0;-4.3782,2.943,0;-4.5632,3.6255,0;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL106279_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p0.sdf

Formula	C₁₉H₂₀F₃N₃O₄
MW	411.38
InChIKey	QGGPELITJPDRAG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	-0.48
logP	2.5298
PSA	75.01
MR	106.741
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.2685
PM7_Total_Energy_ev	-5738.74435
PM7_Electronic_Energy_ev	-45368.96005
PM7_Dipole_Debye	7.50092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	370.13
PM7_COSMO_Volue_cubic_ang	452.54
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.286843618109733
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCN(CC3)C)OC(F)F)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	CN1CCN(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/h27H
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)
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:18,11,12,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,19,27,28,29,22,21,20,23,25,24,26/E:(2,3)(4,5)(6,7)(21,22)/rA:49nCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.5183,2.8794,0;-2.3813,1.3745,0;-2.3903,3.3794,0;-3.2532,1.8744,0;2.6176,3.2625,0;-4.1295,3.3768,0;.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;-1.0258,2.7931,0;-1.3483,3.3496,0;-2.7012,.9902,0;-2.058,.993,0;-2.0693,3.7627,0;-2.7113,3.7627,0;-3.7462,1.9579,0;-3.4219,1.4038,0;2.1255,3.3511,0;-3.8808,3.8105,0;-4.3782,2.943,0;-4.5632,3.6255,0;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL106279_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106279_p0.sdf