CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11491_p7 (9230)

Formula C₂₀H₁₇F₂N₃O₃

MW 385.37

InChIKey XBHBWNFJWIASRO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.9847

PSA 79.15

MR 108.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.7884

PM7_Total_Energy_ev -5057.17113

PM7_Electronic_Energy_ev -37965.12629

PM7_Dipole_Debye 48.10359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.819

PM7_LUMO_Energy_ev -2.438

PM7_COSMO_Area_square_ang 367.86

PM7_COSMO_Volue_cubic_ang 428.82

PM7_Electron_Affinity_ev 2.438

PM7_Ionization_Energy_ev 6.819

PM7_Energy_Gap_ev 4.381

PM7_Global_Hardness_ev 2.1905

PM7_Global_Softness_ev 0.45651677699155446

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -0.547625

PM7_Electrophilicity_ev 4.889982252910294

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

SMILES c1cc(ccc1n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4)F

Canonical_SMILES Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F

InChI 1/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/f/h23H

InChI_3D 1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/p+1

AuxInfo 1/1/N:3,4,1,2,17,18,19,20,5,6,13,11,8,7,15,12,9,10,14,16,27,28,21,23,22,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s15;;;s17;s18;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;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;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates DB11491_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11491_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11491_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11491_p7.sdf

Formula	C₂₀H₁₇F₂N₃O₃
MW	385.37
InChIKey	XBHBWNFJWIASRO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.9847
PSA	79.15
MR	108.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.7884
PM7_Total_Energy_ev	-5057.17113
PM7_Electronic_Energy_ev	-37965.12629
PM7_Dipole_Debye	48.10359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.819
PM7_LUMO_Energy_ev	-2.438
PM7_COSMO_Area_square_ang	367.86
PM7_COSMO_Volue_cubic_ang	428.82
PM7_Electron_Affinity_ev	2.438
PM7_Ionization_Energy_ev	6.819
PM7_Energy_Gap_ev	4.381
PM7_Global_Hardness_ev	2.1905
PM7_Global_Softness_ev	0.45651677699155446
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-0.547625
PM7_Electrophilicity_ev	4.889982252910294
OPENEYE_Name	6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILES	c1cc(ccc1n2c3cc(c(cc3c(=O)c(c2)C(=O)[O-])F)N4CC[NH2+]CC4)F
Canonical_SMILES	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F
InChI	1/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/f/h23H
InChI_3D	1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)/p+1
AuxInfo	1/1/N:3,4,1,2,17,18,19,20,5,6,13,11,8,7,15,12,9,10,14,16,27,28,21,23,22,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNOOO-FFHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s6;s3d4;s5d10;;s7;d13s14;s15;;;s17;s18;s17s18;s8s9s13;s10s19s20;d14;d16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;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;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	DB11491_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11491_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11491_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11491_p7.sdf