CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103107_p7 (3201)

Formula C₁₄H₁₃F₃N₄O₃

MW 342.28

InChIKey IYXBJZAVSPAHPJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

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 -1.47

logP 1.6465

PSA 92.04

MR 86.6057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.94983

PM7_Total_Energy_ev -4918.56109

PM7_Electronic_Energy_ev -33089.167

PM7_Dipole_Debye 44.82941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.091

PM7_LUMO_Energy_ev -2.324

PM7_COSMO_Area_square_ang 312.38

PM7_COSMO_Volue_cubic_ang 355.67

PM7_Electron_Affinity_ev 2.324

PM7_Ionization_Energy_ev 7.091

PM7_Energy_Gap_ev 4.767

PM7_Global_Hardness_ev 2.3835

PM7_Global_Softness_ev 0.4195510803440319

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.595875

PM7_Electrophilicity_ev 4.648742657856094

OPENEYE_Name 1-(difluoromethyl)-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-])C(F)F

Canonical_SMILES FC(n1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)F)F

InChI 1/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)/f/h18H

InChI_3D 1S/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)/p+1

AuxInfo 1/1/N:10,11,12,13,1,6,2,8,3,7,4,5,9,14,22,23,24,16,15,18,17,19,20,21/E:(1,2)(3,4)(16,17)(23,24)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNN+NNOOO-FFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;d4s5;s10s11;s4s6s14;s5s12s13;d7;d9;s9;s3;s14;s14;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;/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;2.6154,2.5125,0;.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;1.6154,2.5154,0;3.6154,2.5096,0;.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;2.6169,3.0125,0;-3.1033,2.417,0;-2.7829,2.9759,0;

Duplicates CHEMBL103107_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p7.sdf

Formula	C₁₄H₁₃F₃N₄O₃
MW	342.28
InChIKey	IYXBJZAVSPAHPJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
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	-1.47
logP	1.6465
PSA	92.04
MR	86.6057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.94983
PM7_Total_Energy_ev	-4918.56109
PM7_Electronic_Energy_ev	-33089.167
PM7_Dipole_Debye	44.82941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.091
PM7_LUMO_Energy_ev	-2.324
PM7_COSMO_Area_square_ang	312.38
PM7_COSMO_Volue_cubic_ang	355.67
PM7_Electron_Affinity_ev	2.324
PM7_Ionization_Energy_ev	7.091
PM7_Energy_Gap_ev	4.767
PM7_Global_Hardness_ev	2.3835
PM7_Global_Softness_ev	0.4195510803440319
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.595875
PM7_Electrophilicity_ev	4.648742657856094
OPENEYE_Name	1-(difluoromethyl)-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-])C(F)F
Canonical_SMILES	FC(n1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CC1)c(c2)F)F
InChI	1/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)/f/h18H
InChI_3D	1S/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)/p+1
AuxInfo	1/1/N:10,11,12,13,1,6,2,8,3,7,4,5,9,14,22,23,24,16,15,18,17,19,20,21/E:(1,2)(3,4)(16,17)(23,24)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNN+NNOOO-FFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;d4s5;s10s11;s4s6s14;s5s12s13;d7;d9;s9;s3;s14;s14;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;/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;2.6154,2.5125,0;.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;1.6154,2.5154,0;3.6154,2.5096,0;.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;2.6169,3.0125,0;-3.1033,2.417,0;-2.7829,2.9759,0;
Duplicates	CHEMBL103107_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p7.sdf