CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00467_p7 (483)

Formula C₁₅H₁₇FN₄O₃

MW 320.32

InChIKey IDYZIJYBMGIQMJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP 1.2713

PSA 92.04

MR 91.3107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.55046

PM7_Total_Energy_ev -4164.13915

PM7_Electronic_Energy_ev -29759.96716

PM7_Dipole_Debye 47.01079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.817

PM7_LUMO_Energy_ev -2.364

PM7_COSMO_Area_square_ang 318.75

PM7_COSMO_Volue_cubic_ang 363.33

PM7_Electron_Affinity_ev 2.364

PM7_Ionization_Energy_ev 6.817

PM7_Energy_Gap_ev 4.453

PM7_Global_Hardness_ev 2.2265

PM7_Global_Softness_ev 0.4491354143274197

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -0.556625

PM7_Electrophilicity_ev 4.7322457332135635

OPENEYE_Name 1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-1,8-naphthyridine-3-carboxylate

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

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)F

InChI 1/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)/f/h17H

InChI_3D 1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)/p+1

AuxInfo 1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,23,17,16,18,19,20,21,22/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+NNOOO-FHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;s14;d4s5;s10s11;s4s6s15;s5s12s13;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;/rC:.8707,-.4993,0;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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-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;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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates DB00467_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00467_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00467_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00467_p7.sdf

Formula	C₁₅H₁₇FN₄O₃
MW	320.32
InChIKey	IDYZIJYBMGIQMJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	1.2713
PSA	92.04
MR	91.3107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.55046
PM7_Total_Energy_ev	-4164.13915
PM7_Electronic_Energy_ev	-29759.96716
PM7_Dipole_Debye	47.01079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.817
PM7_LUMO_Energy_ev	-2.364
PM7_COSMO_Area_square_ang	318.75
PM7_COSMO_Volue_cubic_ang	363.33
PM7_Electron_Affinity_ev	2.364
PM7_Ionization_Energy_ev	6.817
PM7_Energy_Gap_ev	4.453
PM7_Global_Hardness_ev	2.2265
PM7_Global_Softness_ev	0.4491354143274197
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-0.556625
PM7_Electrophilicity_ev	4.7322457332135635
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)F
InChI	1/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)/f/h17H
InChI_3D	1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)/p+1
AuxInfo	1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,23,17,16,18,19,20,21,22/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+NNOOO-FHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;s14;d4s5;s10s11;s4s6s15;s5s12s13;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;/rC:.8707,-.4993,0;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;-2.6026,1.5014,0;-1.7396,3.0063,0;-1.7306,1.0014,0;-.8677,2.5063,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-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;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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	DB00467_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00467_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00467_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00467_p7.sdf