CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100354_p7 (380)

Formula C₁₆H₁₉FN₄O₃

MW 334.35

InChIKey ZPBOSVYIWCQFQL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

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 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 1.6614

PSA 92.04

MR 96.1177

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.53731

PM7_Total_Energy_ev -4314.55219

PM7_Electronic_Energy_ev -33150.04456

PM7_Dipole_Debye 34.86265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.235

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 318.37

PM7_COSMO_Volue_cubic_ang 380.93

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 7.235

PM7_Energy_Gap_ev 5.636

PM7_Global_Hardness_ev 2.818

PM7_Global_Softness_ev 0.35486160397445

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -0.7045

PM7_Electrophilicity_ev 3.461655251951739

OPENEYE_Name 7-[(1~{S})-1,4-diazepan-4-ium-1-yl]-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

SMILES c1c2c(nc(c1F)N3CCC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CCC1)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/h18H

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)/p+1

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:m/E:m/rA:43cCCCCCCCCCCCCCCCCNN+NNOOO-FHHHHHHHHHHHHHHHHHHH/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;s18;/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;-3.4404,1.8822,0;-3.3944,2.5043,0;

Duplicates CHEMBL100354_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p7.sdf

Formula	C₁₆H₁₉FN₄O₃
MW	334.35
InChIKey	ZPBOSVYIWCQFQL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
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	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	1.6614
PSA	92.04
MR	96.1177
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.53731
PM7_Total_Energy_ev	-4314.55219
PM7_Electronic_Energy_ev	-33150.04456
PM7_Dipole_Debye	34.86265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.235
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	318.37
PM7_COSMO_Volue_cubic_ang	380.93
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	7.235
PM7_Energy_Gap_ev	5.636
PM7_Global_Hardness_ev	2.818
PM7_Global_Softness_ev	0.35486160397445
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-0.7045
PM7_Electrophilicity_ev	3.461655251951739
OPENEYE_Name	7-[(1~{S})-1,4-diazepan-4-ium-1-yl]-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILES	c1c2c(nc(c1F)N3CCC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CC[NH2+]CCC1)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/h18H
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)/p+1
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:m/E:m/rA:43cCCCCCCCCCCCCCCCCNN+NNOOO-FHHHHHHHHHHHHHHHHHHH/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;s18;/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;-3.4404,1.8822,0;-3.3944,2.5043,0;
Duplicates	CHEMBL100354_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100354_p7.sdf