CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01059_p7 (1236)

Formula C₁₆H₁₈FN₃O₃

MW 319.34

InChIKey OGJPXUAPXNRGGI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

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 -1.11

logP 1.8763

PSA 79.15

MR 93.5157

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.10179

PM7_Total_Energy_ev -4114.43943

PM7_Electronic_Energy_ev -29727.54062

PM7_Dipole_Debye 45.10601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.769

PM7_LUMO_Energy_ev -2.226

PM7_COSMO_Area_square_ang 319.11

PM7_COSMO_Volue_cubic_ang 363.08

PM7_Electron_Affinity_ev 2.226

PM7_Ionization_Energy_ev 6.769

PM7_Energy_Gap_ev 4.543

PM7_Global_Hardness_ev 2.2715

PM7_Global_Softness_ev 0.4402377283733216

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.567875

PM7_Electrophilicity_ev 4.452455701078582

OPENEYE_Name 1-ethyl-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-])CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F

InChI 1/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/f/h18H

InChI_3D 1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/p+1

AuxInfo 1/1/N:15,16,11,12,13,14,1,2,7,3,9,6,4,5,8,10,23,17,18,19,20,21,22/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;s15;s11s12;s4s7s16;s5s13s14;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;/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;-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;-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;-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 DB01059_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01059_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01059_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01059_p7.sdf

Formula	C₁₆H₁₈FN₃O₃
MW	319.34
InChIKey	OGJPXUAPXNRGGI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
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	-1.11
logP	1.8763
PSA	79.15
MR	93.5157
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.10179
PM7_Total_Energy_ev	-4114.43943
PM7_Electronic_Energy_ev	-29727.54062
PM7_Dipole_Debye	45.10601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.769
PM7_LUMO_Energy_ev	-2.226
PM7_COSMO_Area_square_ang	319.11
PM7_COSMO_Volue_cubic_ang	363.08
PM7_Electron_Affinity_ev	2.226
PM7_Ionization_Energy_ev	6.769
PM7_Energy_Gap_ev	4.543
PM7_Global_Hardness_ev	2.2715
PM7_Global_Softness_ev	0.4402377283733216
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.567875
PM7_Electrophilicity_ev	4.452455701078582
OPENEYE_Name	1-ethyl-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-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CC[NH2+]CC1)c(c2)F
InChI	1/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/f/h18H
InChI_3D	1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/p+1
AuxInfo	1/1/N:15,16,11,12,13,14,1,2,7,3,9,6,4,5,8,10,23,17,18,19,20,21,22/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCN+NNOOO-FHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;s15;s11s12;s4s7s16;s5s13s14;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;/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;-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;-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;-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	DB01059_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01059_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01059_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01059_p7.sdf