CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00537_p0 (569)

Formula C₁₇H₁₈FN₃O₃

MW 331.35

InChIKey MYSWGUAQZAJSOK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 1.9771

PSA 74.57

MR 95.246

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.86467

PM7_Total_Energy_ev -4239.56307

PM7_Electronic_Energy_ev -30943.41804

PM7_Dipole_Debye 8.37128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 332

PM7_COSMO_Volue_cubic_ang 378.51

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.8058602603369067

OPENEYE_Name 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

AuxInfo 1/1/N:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,24,18,20,19,21,22,23/E:(1,2)(3,4)(5,6)(23,24)/F:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,24,18,20,19,21,23,22/E:(1,2)(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;s13s14;s4s7s17;s5s15s16;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6176,3.2625,0;-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;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;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;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates DB00537_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p0.sdf

Formula	C₁₇H₁₈FN₃O₃
MW	331.35
InChIKey	MYSWGUAQZAJSOK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	1.9771
PSA	74.57
MR	95.246
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.86467
PM7_Total_Energy_ev	-4239.56307
PM7_Electronic_Energy_ev	-30943.41804
PM7_Dipole_Debye	8.37128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	332
PM7_COSMO_Volue_cubic_ang	378.51
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.8058602603369067
OPENEYE_Name	1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
AuxInfo	1/1/N:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,24,18,20,19,21,22,23/E:(1,2)(3,4)(5,6)(23,24)/F:11,12,13,14,15,16,1,2,7,17,3,9,6,4,5,8,10,24,18,20,19,21,23,22/E:(1,2)(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;s13;s14;s11s12;s13s14;s4s7s17;s5s15s16;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6176,3.2625,0;-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;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;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;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	DB00537_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p0.sdf