CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04576_p0 (4880)

Formula C₁₇H₁₈F₃N₃O₃

MW 369.35

InChIKey XBJBPGROQZJDOJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

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 -1.34

logP 1.7021

PSA 65.78

MR 97.4633

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.77718

PM7_Total_Energy_ev -5171.23671

PM7_Electronic_Energy_ev -37307.93663

PM7_Dipole_Debye 8.91806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 346.65

PM7_COSMO_Volue_cubic_ang 399.15

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.102250386199794

OPENEYE_Name 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CCN(CC3)C)F)n(cc(c2=O)C(=O)O)CCF

Canonical_SMILES FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F

InChI 1/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

AuxInfo 1/1/N:15,17,16,13,14,11,12,1,7,2,9,5,6,3,4,8,10,26,24,25,20,19,18,21,22,23/E:(4,5)(6,7)(25,26)/F:15,17,16,13,14,11,12,1,7,2,9,5,6,3,4,8,10,26,24,25,20,19,18,21,23,22/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;;s11;s12;;;s16;s3s7s16;s4s11s12;s13s14s15;d8;d10;s10;s5;s6;s17;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;-3.4789,3.0037,0;2.6154,2.5125,0;2.6183,3.5125,0;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;.8707,2.5185,0;2.6212,4.5125,0;.8712,-.9993,0;3.9191,1.2491,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;3.1183,3.511,0;2.1183,3.5139,0;5.6441,-.2694,0;

Duplicates DB04576_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p0.sdf

Formula	C₁₇H₁₈F₃N₃O₃
MW	369.35
InChIKey	XBJBPGROQZJDOJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
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	-1.34
logP	1.7021
PSA	65.78
MR	97.4633
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.77718
PM7_Total_Energy_ev	-5171.23671
PM7_Electronic_Energy_ev	-37307.93663
PM7_Dipole_Debye	8.91806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	346.65
PM7_COSMO_Volue_cubic_ang	399.15
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.102250386199794
OPENEYE_Name	6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCN(CC3)C)F)n(cc(c2=O)C(=O)O)CCF
Canonical_SMILES	FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
InChI	1/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
AuxInfo	1/1/N:15,17,16,13,14,11,12,1,7,2,9,5,6,3,4,8,10,26,24,25,20,19,18,21,22,23/E:(4,5)(6,7)(25,26)/F:15,17,16,13,14,11,12,1,7,2,9,5,6,3,4,8,10,26,24,25,20,19,18,21,23,22/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;;s11;s12;;;s16;s3s7s16;s4s11s12;s13s14s15;d8;d10;s10;s5;s6;s17;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s23;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;-3.4789,3.0037,0;2.6154,2.5125,0;2.6183,3.5125,0;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;.8707,2.5185,0;2.6212,4.5125,0;.8712,-.9993,0;3.9191,1.2491,0;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;3.1183,3.511,0;2.1183,3.5139,0;5.6441,-.2694,0;
Duplicates	DB04576_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p0.sdf