CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4537_p7 (1811)

Formula C₂₁H₁₉F₂N₃O₃

MW 399.4

InChIKey NOCJXYPHIIZEHN-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.936

PSA 66.98

MR 113.643

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.21562

PM7_Total_Energy_ev -5207.05152

PM7_Electronic_Energy_ev -40167.40358

PM7_Dipole_Debye 48.9814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.781

PM7_LUMO_Energy_ev -2.562

PM7_COSMO_Area_square_ang 386.44

PM7_COSMO_Volue_cubic_ang 451.34

PM7_Electron_Affinity_ev 2.562

PM7_Ionization_Energy_ev 6.781

PM7_Energy_Gap_ev 4.219

PM7_Global_Hardness_ev 2.1095

PM7_Global_Softness_ev 0.47404598246029866

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -0.527375

PM7_Electrophilicity_ev 5.172531938848068

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

SMILES c1cc(ccc1n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH+](CC4)C)F

Canonical_SMILES C[NH+]1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O

InChI 1/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)/f/h24H

InChI_3D 1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:21,3,4,1,2,19,20,17,18,5,6,13,11,8,7,15,12,9,10,14,16,28,29,24,23,22,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s15;;;s17;s18;;s8s9s13;s10s17s18;s19s20s21;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s24;/rC:1.7516,3.7625,0;3.4865,3.7575,0;1.7545,4.7677,0;3.4895,4.7627,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;2.6235,5.2729,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6264,6.2729,0;-.8653,-.5013,0;1.3182,3.5132,0;3.9185,3.5056,0;1.3215,5.0177,0;3.9239,5.0101,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-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;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;

Duplicates ChEBI4537_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4537_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4537_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4537_p7.sdf

Formula	C₂₁H₁₉F₂N₃O₃
MW	399.4
InChIKey	NOCJXYPHIIZEHN-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.936
PSA	66.98
MR	113.643
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.21562
PM7_Total_Energy_ev	-5207.05152
PM7_Electronic_Energy_ev	-40167.40358
PM7_Dipole_Debye	48.9814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.781
PM7_LUMO_Energy_ev	-2.562
PM7_COSMO_Area_square_ang	386.44
PM7_COSMO_Volue_cubic_ang	451.34
PM7_Electron_Affinity_ev	2.562
PM7_Ionization_Energy_ev	6.781
PM7_Energy_Gap_ev	4.219
PM7_Global_Hardness_ev	2.1095
PM7_Global_Softness_ev	0.47404598246029866
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-0.527375
PM7_Electrophilicity_ev	5.172531938848068
OPENEYE_Name	6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate
SMILES	c1cc(ccc1n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH+](CC4)C)F
Canonical_SMILES	C[NH+]1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O
InChI	1/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)/f/h24H
InChI_3D	1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:21,3,4,1,2,19,20,17,18,5,6,13,11,8,7,15,12,9,10,14,16,28,29,24,23,22,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(28,29)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s15;;;s17;s18;;s8s9s13;s10s17s18;s19s20s21;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s24;/rC:1.7516,3.7625,0;3.4865,3.7575,0;1.7545,4.7677,0;3.4895,4.7627,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;2.6176,3.2625,0;1.7414,1.0089,0;0,1.0089,0;2.6235,5.2729,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;2.6264,6.2729,0;-.8653,-.5013,0;1.3182,3.5132,0;3.9185,3.5056,0;1.3215,5.0177,0;3.9239,5.0101,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-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;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;-2.7829,2.9759,0;
Duplicates	ChEBI4537_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4537_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4537_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4537_p7.sdf