CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100354_p0 (379)

Formula C₁₆H₁₉FN₄O₃

MW 334.35

InChIKey ZPBOSVYIWCQFQL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP 1.4472

PSA 87.46

MR 95.155

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.02483

PM7_Total_Energy_ev -4317.57104

PM7_Electronic_Energy_ev -32137.97686

PM7_Dipole_Debye 13.09309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 324.95

PM7_COSMO_Volue_cubic_ang 376.86

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.1356490007589173

OPENEYE_Name 7-(1,4-diazepan-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N3CCCNCC3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCCC1)c(c2)F

InChI 1/C16H19FN4O3/c1-2-20-9-11(16(23)24)13(22)10-8-12(17)15(19-14(10)20)21-6-3-4-18-5-7-21/h8-9,18H,2-7H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C16H19FN4O3/c1-2-20-9-11(16(23)24)13(22)10-8-12(17)15(19-14(10)20)21-6-3-4-18-5-7-21/h8-9,18H,2-7H2,1H3,(H,23,24)

AuxInfo 1/1/N:15,16,10,11,13,12,14,1,6,2,8,3,7,4,5,9,24,18,17,19,20,21,22,23/E:(23,24)/F:15,16,10,11,13,12,14,1,6,2,8,3,7,4,5,9,24,18,17,19,20,21,23,22/rA:43cCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;;s13;;s15;d4s5;s11s13;s4s6s16;s5s12s14;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s23;/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;-1.5324,3.1836,0;-2.5276,3.0304,0;-.7923,2.5066,0;-2.6576,1.228,0;-1.695,.9346,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-3.0277,2.1645,0;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;3.9191,1.2491,0;-1.7172,3.6483,0;-1.1209,3.4677,0;-3.0055,3.1773,0;-2.4912,3.5291,0;-.5443,2.9407,0;-.3142,2.3602,0;-2.6935,.7293,0;-3.1518,1.1522,0;-1.3267,.5965,0;-1.9432,.5006,0;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;-3.5263,2.2013,0;5.6441,-.2694,0;

Duplicates CHEMBL100354_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.sdf

Formula	C₁₆H₁₉FN₄O₃
MW	334.35
InChIKey	ZPBOSVYIWCQFQL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	1.4472
PSA	87.46
MR	95.155
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.02483
PM7_Total_Energy_ev	-4317.57104
PM7_Electronic_Energy_ev	-32137.97686
PM7_Dipole_Debye	13.09309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	324.95
PM7_COSMO_Volue_cubic_ang	376.86
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.1356490007589173
OPENEYE_Name	7-(1,4-diazepan-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCCNCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCCC1)c(c2)F
InChI	1/C16H19FN4O3/c1-2-20-9-11(16(23)24)13(22)10-8-12(17)15(19-14(10)20)21-6-3-4-18-5-7-21/h8-9,18H,2-7H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C16H19FN4O3/c1-2-20-9-11(16(23)24)13(22)10-8-12(17)15(19-14(10)20)21-6-3-4-18-5-7-21/h8-9,18H,2-7H2,1H3,(H,23,24)
AuxInfo	1/1/N:15,16,10,11,13,12,14,1,6,2,8,3,7,4,5,9,24,18,17,19,20,21,22,23/E:(23,24)/F:15,16,10,11,13,12,14,1,6,2,8,3,7,4,5,9,24,18,17,19,20,21,23,22/rA:43cCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;;s13;;s15;d4s5;s11s13;s4s6s16;s5s12s14;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s23;/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;-1.5324,3.1836,0;-2.5276,3.0304,0;-.7923,2.5066,0;-2.6576,1.228,0;-1.695,.9346,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;-3.0277,2.1645,0;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;3.9191,1.2491,0;-1.7172,3.6483,0;-1.1209,3.4677,0;-3.0055,3.1773,0;-2.4912,3.5291,0;-.5443,2.9407,0;-.3142,2.3602,0;-2.6935,.7293,0;-3.1518,1.1522,0;-1.3267,.5965,0;-1.9432,.5006,0;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;-3.5263,2.2013,0;5.6441,-.2694,0;
Duplicates	CHEMBL100354_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p0.sdf