CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04576_p7 (4881)

Formula C₁₇H₁₈F₃N₃O₃

MW 369.35

InChIKey XBJBPGROQZJDOJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

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 -0.97

logP 1.9163

PSA 66.98

MR 98.426

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.48548

PM7_Total_Energy_ev -5167.79706

PM7_Electronic_Energy_ev -37331.89781

PM7_Dipole_Debye 49.64188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.765

PM7_LUMO_Energy_ev -2.538

PM7_COSMO_Area_square_ang 348.78

PM7_COSMO_Volue_cubic_ang 403.47

PM7_Electron_Affinity_ev 2.538

PM7_Ionization_Energy_ev 6.765

PM7_Energy_Gap_ev 4.227

PM7_Global_Hardness_ev 2.1135

PM7_Global_Softness_ev 0.4731488052992666

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.528375

PM7_Electrophilicity_ev 5.118630766501065

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

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

Canonical_SMILES FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CC[NH+](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/h21H

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)/p+1

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:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNN+OOO-FFFHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;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;-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;-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;3.1183,3.511,0;2.1183,3.5139,0;-2.7829,2.9759,0;

Duplicates DB04576_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p7.sdf

Formula	C₁₇H₁₈F₃N₃O₃
MW	369.35
InChIKey	XBJBPGROQZJDOJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
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	-0.97
logP	1.9163
PSA	66.98
MR	98.426
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.48548
PM7_Total_Energy_ev	-5167.79706
PM7_Electronic_Energy_ev	-37331.89781
PM7_Dipole_Debye	49.64188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.765
PM7_LUMO_Energy_ev	-2.538
PM7_COSMO_Area_square_ang	348.78
PM7_COSMO_Volue_cubic_ang	403.47
PM7_Electron_Affinity_ev	2.538
PM7_Ionization_Energy_ev	6.765
PM7_Energy_Gap_ev	4.227
PM7_Global_Hardness_ev	2.1135
PM7_Global_Softness_ev	0.4731488052992666
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.528375
PM7_Electrophilicity_ev	5.118630766501065
OPENEYE_Name	6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC[NH+](CC3)C)F)n(cc(c2=O)C(=O)[O-])CCF
Canonical_SMILES	FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CC[NH+](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/h21H
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)/p+1
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:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNN+OOO-FFFHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;-4.3333,2.194,0;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;-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;-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;3.1183,3.511,0;2.1183,3.5139,0;-2.7829,2.9759,0;
Duplicates	DB04576_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04576_p7.sdf