CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103758 (3868)

Formula C₁₈H₂₂FN₃O₃

MW 347.39

InChIKey WLCMBKXBSZNOOM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 3.0892

PSA 75.43

MR 98.0523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.69163

PM7_Total_Energy_ev -4417.96338

PM7_Electronic_Energy_ev -34652.78354

PM7_Dipole_Debye 11.73233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 337.42

PM7_COSMO_Volue_cubic_ang 404.52

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.1096720142602496

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

SMILES c1c2c(nc(c1F)N3CCCCCCC3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCCCCC1)c(c2)F

InChI 1/C18H22FN3O3/c1-2-21-11-13(18(24)25)15(23)12-10-14(19)17(20-16(12)21)22-8-6-4-3-5-7-9-22/h10-11H,2-9H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H22FN3O3/c1-2-21-11-13(18(24)25)15(23)12-10-14(19)17(20-16(12)21)22-8-6-4-3-5-7-9-22/h10-11H,2-9H2,1H3,(H,24,25)

AuxInfo 1/1/N:17,18,10,11,12,13,14,15,16,1,6,2,8,3,7,4,5,9,25,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(24,25)/F:17,18,10,11,12,13,14,15,16,1,6,2,8,3,7,4,5,9,25,19,20,21,22,24,23/E:(4,5)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;s12;s13;s14;;s17;d4s5;s4s6s18;s5s15s16;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s24;/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;-3.1443,2.8229,0;-2.3488,3.437,0;-3.2726,1.8261,0;-1.3526,3.3038,0;-2.6534,1.0299,0;-.7392,2.5031,0;-1.663,.8921,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;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;-3.6398,2.7561,0;-3.337,3.2842,0;-2.7458,3.7409,0;-2.1572,3.8989,0;-3.5748,1.4278,0;-3.7353,2.0155,0;-1.4171,3.7996,0;-.8904,3.4946,0;-2.5895,.534,0;-3.115,.8377,0;-.435,2.8999,0;-.2769,2.3125,0;-1.2665,.5875,0;-1.8562,.4309,0;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;5.6441,-.2694,0;

Duplicates CHEMBL103758

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103758.sdf

Formula	C₁₈H₂₂FN₃O₃
MW	347.39
InChIKey	WLCMBKXBSZNOOM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	3.0892
PSA	75.43
MR	98.0523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.69163
PM7_Total_Energy_ev	-4417.96338
PM7_Electronic_Energy_ev	-34652.78354
PM7_Dipole_Debye	11.73233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	337.42
PM7_COSMO_Volue_cubic_ang	404.52
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.1096720142602496
OPENEYE_Name	7-(azocan-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCCCCCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCCCCCC1)c(c2)F
InChI	1/C18H22FN3O3/c1-2-21-11-13(18(24)25)15(23)12-10-14(19)17(20-16(12)21)22-8-6-4-3-5-7-9-22/h10-11H,2-9H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H22FN3O3/c1-2-21-11-13(18(24)25)15(23)12-10-14(19)17(20-16(12)21)22-8-6-4-3-5-7-9-22/h10-11H,2-9H2,1H3,(H,24,25)
AuxInfo	1/1/N:17,18,10,11,12,13,14,15,16,1,6,2,8,3,7,4,5,9,25,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(24,25)/F:17,18,10,11,12,13,14,15,16,1,6,2,8,3,7,4,5,9,25,19,20,21,22,24,23/E:(4,5)(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;s10;s10;s11;s12;s13;s14;;s17;d4s5;s4s6s18;s5s15s16;d7;d9;s9;s3;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s24;/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;-3.1443,2.8229,0;-2.3488,3.437,0;-3.2726,1.8261,0;-1.3526,3.3038,0;-2.6534,1.0299,0;-.7392,2.5031,0;-1.663,.8921,0;2.6183,3.5125,0;2.6154,2.5125,0;.8707,1.5185,0;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;-3.6398,2.7561,0;-3.337,3.2842,0;-2.7458,3.7409,0;-2.1572,3.8989,0;-3.5748,1.4278,0;-3.7353,2.0155,0;-1.4171,3.7996,0;-.8904,3.4946,0;-2.5895,.534,0;-3.115,.8377,0;-.435,2.8999,0;-.2769,2.3125,0;-1.2665,.5875,0;-1.8562,.4309,0;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;5.6441,-.2694,0;
Duplicates	CHEMBL103758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103758.sdf