CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00487_p7 (514)

Formula C₁₇H₂₀FN₃O₃

MW 333.36

InChIKey FHFYDNQZQSQIAI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

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 -0.73

logP 1.8276

PSA 66.98

MR 98.417

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.60976

PM7_Total_Energy_ev -4264.31918

PM7_Electronic_Energy_ev -31838.30719

PM7_Dipole_Debye 45.56763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.735

PM7_LUMO_Energy_ev -2.348

PM7_COSMO_Area_square_ang 337.81

PM7_COSMO_Volue_cubic_ang 388.18

PM7_Electron_Affinity_ev 2.348

PM7_Ionization_Energy_ev 6.735

PM7_Energy_Gap_ev 4.387

PM7_Global_Hardness_ev 2.1935

PM7_Global_Softness_ev 0.45589240939138365

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -0.548375

PM7_Electrophilicity_ev 4.701441132892637

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

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

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH+](CC1)C)c(c2)F

InChI 1/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h19H

InChI_3D 1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,24,20,18,19,21,22,23/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;;s15;s4s7s17;s5s11s12;s13s14s16;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;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;-.8653,-.5013,0;.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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;

Duplicates DB00487_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p7.sdf

Formula	C₁₇H₂₀FN₃O₃
MW	333.36
InChIKey	FHFYDNQZQSQIAI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
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	-0.73
logP	1.8276
PSA	66.98
MR	98.417
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.60976
PM7_Total_Energy_ev	-4264.31918
PM7_Electronic_Energy_ev	-31838.30719
PM7_Dipole_Debye	45.56763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.735
PM7_LUMO_Energy_ev	-2.348
PM7_COSMO_Area_square_ang	337.81
PM7_COSMO_Volue_cubic_ang	388.18
PM7_Electron_Affinity_ev	2.348
PM7_Ionization_Energy_ev	6.735
PM7_Energy_Gap_ev	4.387
PM7_Global_Hardness_ev	2.1935
PM7_Global_Softness_ev	0.45589240939138365
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-0.548375
PM7_Electrophilicity_ev	4.701441132892637
OPENEYE_Name	1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH+](CC3)C)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH+](CC1)C)c(c2)F
InChI	1/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h19H
InChI_3D	1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,24,20,18,19,21,22,23/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;;s15;s4s7s17;s5s11s12;s13s14s16;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-4.3333,2.194,0;2.6154,2.5125,0;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;-.8653,-.5013,0;.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;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-4.244,1.702,0;-4.4225,2.6859,0;-4.8252,2.1047,0;3.1154,2.511,0;2.1154,2.514,0;-2.7829,2.9759,0;
Duplicates	DB00487_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p7.sdf