CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00537_p7 (570)

Formula C₁₇H₁₈FN₃O₃

MW 331.35

InChIKey MYSWGUAQZAJSOK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

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 -0.95

logP 2.1913

PSA 79.15

MR 96.2087

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.33419

PM7_Total_Energy_ev -4236.14532

PM7_Electronic_Energy_ev -31253.53295

PM7_Dipole_Debye 45.81693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.744

PM7_LUMO_Energy_ev -2.248

PM7_COSMO_Area_square_ang 328.26

PM7_COSMO_Volue_cubic_ang 377.8

PM7_Electron_Affinity_ev 2.248

PM7_Ionization_Energy_ev 6.744

PM7_Energy_Gap_ev 4.496

PM7_Global_Hardness_ev 2.248

PM7_Global_Softness_ev 0.44483985765124556

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -0.562

PM7_Electrophilicity_ev 4.496

OPENEYE_Name 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate

SMILES c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES Fc1cc2c(cc1N1CC[NH2+]CC1)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/h19H

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)/p+1

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:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;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;-2.7713,1.0307,0;-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;2.1255,3.3511,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates DB00537_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p7.sdf

Formula	C₁₇H₁₈FN₃O₃
MW	331.35
InChIKey	MYSWGUAQZAJSOK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
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	-0.95
logP	2.1913
PSA	79.15
MR	96.2087
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.33419
PM7_Total_Energy_ev	-4236.14532
PM7_Electronic_Energy_ev	-31253.53295
PM7_Dipole_Debye	45.81693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.744
PM7_LUMO_Energy_ev	-2.248
PM7_COSMO_Area_square_ang	328.26
PM7_COSMO_Volue_cubic_ang	377.8
PM7_Electron_Affinity_ev	2.248
PM7_Ionization_Energy_ev	6.744
PM7_Energy_Gap_ev	4.496
PM7_Global_Hardness_ev	2.248
PM7_Global_Softness_ev	0.44483985765124556
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-0.562
PM7_Electrophilicity_ev	4.496
OPENEYE_Name	1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	Fc1cc2c(cc1N1CC[NH2+]CC1)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/h19H
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)/p+1
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:m/E:m/rA:42nCCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;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;-2.7713,1.0307,0;-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;2.1255,3.3511,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	DB00537_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00537_p7.sdf