CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102466_p7 (2613)

Formula C₁₆H₁₇FN₄O₃

MW 332.34

InChIKey WEJKSRIKPYGXOW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 1.3032

PSA 79.87

MR 96.53

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.61647

PM7_Total_Energy_ev -4286.10033

PM7_Electronic_Energy_ev -30814.99552

PM7_Dipole_Debye 48.03035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.853

PM7_LUMO_Energy_ev -2.574

PM7_COSMO_Area_square_ang 336.93

PM7_COSMO_Volue_cubic_ang 378.74

PM7_Electron_Affinity_ev 2.574

PM7_Ionization_Energy_ev 6.853

PM7_Energy_Gap_ev 4.279

PM7_Global_Hardness_ev 2.1395

PM7_Global_Softness_ev 0.46739892498247254

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -0.534875

PM7_Electrophilicity_ev 5.192120179948586

OPENEYE_Name 6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1-vinyl-1,8-naphthyridine-3-carboxylate

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

Canonical_SMILES C=Cn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](CC1)C)c(c2)F

InChI 1/C16H17FN4O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h3,8-9H,1,4-7H2,2H3,(H,23,24)/f/h19H

InChI_3D 1S/C16H17FN4O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h3,8-9H,1,4-7H2,2H3,(H,23,24)/p+1

AuxInfo 1/1/N:9,16,10,14,15,12,13,1,6,2,8,3,7,4,5,11,24,17,20,18,19,21,22,23/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;d9;s8;;;s12;s13;;d4s5;s4s6s10;s5s12s13;s14s15s16;d7;d11;s11;s3;s1;s6;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;/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;3.4829,3.01,0;2.6154,2.5125,0;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;.8707,1.5185,0;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;3.9191,1.2491,0;3.4844,3.51,0;3.9152,2.7587,0;2.1831,2.7638,0;-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;-2.7829,2.9759,0;

Duplicates CHEMBL102466_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102466_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102466_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102466_p7.sdf

Formula	C₁₆H₁₇FN₄O₃
MW	332.34
InChIKey	WEJKSRIKPYGXOW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	1.3032
PSA	79.87
MR	96.53
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.61647
PM7_Total_Energy_ev	-4286.10033
PM7_Electronic_Energy_ev	-30814.99552
PM7_Dipole_Debye	48.03035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.853
PM7_LUMO_Energy_ev	-2.574
PM7_COSMO_Area_square_ang	336.93
PM7_COSMO_Volue_cubic_ang	378.74
PM7_Electron_Affinity_ev	2.574
PM7_Ionization_Energy_ev	6.853
PM7_Energy_Gap_ev	4.279
PM7_Global_Hardness_ev	2.1395
PM7_Global_Softness_ev	0.46739892498247254
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-0.534875
PM7_Electrophilicity_ev	5.192120179948586
OPENEYE_Name	6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-1-vinyl-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1F)N3CC[NH+](CC3)C)n(cc(c2=O)C(=O)[O-])C=C
Canonical_SMILES	C=Cn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH+](CC1)C)c(c2)F
InChI	1/C16H17FN4O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h3,8-9H,1,4-7H2,2H3,(H,23,24)/f/h19H
InChI_3D	1S/C16H17FN4O3/c1-3-20-9-11(16(23)24)13(22)10-8-12(17)15(18-14(10)20)21-6-4-19(2)5-7-21/h3,8-9H,1,4-7H2,2H3,(H,23,24)/p+1
AuxInfo	1/1/N:9,16,10,14,15,12,13,1,6,2,8,3,7,4,5,11,24,17,20,18,19,21,22,23/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNN+OOO-FHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;;d9;s8;;;s12;s13;;d4s5;s4s6s10;s5s12s13;s14s15s16;d7;d11;s11;s3;s1;s6;s9;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;/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;3.4829,3.01,0;2.6154,2.5125,0;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;.8707,1.5185,0;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;3.9191,1.2491,0;3.4844,3.51,0;3.9152,2.7587,0;2.1831,2.7638,0;-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;-2.7829,2.9759,0;
Duplicates	CHEMBL102466_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102466_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102466_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102466_p7.sdf