CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103535 (3640)

Formula C₁₅H₁₆FN₃O₃S

MW 337.37

InChIKey BGSNAIYFQBPJHM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

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 -1.18

logP 1.8719

PSA 100.73

MR 91.2223

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.62323

PM7_Total_Energy_ev -4145.2411

PM7_Electronic_Energy_ev -29968.47202

PM7_Dipole_Debye 8.89132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 314.76

PM7_COSMO_Volue_cubic_ang 369.3

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 3.3574867465975373

OPENEYE_Name 1-ethyl-6-fluoro-4-oxo-7-thiomorpholino-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N3CCSCC3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCSCC1)c(c2)F

InChI 1/C15H16FN3O3S/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-3-5-23-6-4-19/h7-8H,2-6H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C15H16FN3O3S/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-3-5-23-6-4-19/h7-8H,2-6H2,1H3,(H,21,22)

AuxInfo 1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,20,21,23/E:(3,4)(5,6)(21,22)/F:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,21,20,23/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;s14;d4s5;s4s6s15;s5s10s11;d7;d9;s9;s3;s12s13;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s21;/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;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;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;-2.6115,2.5064,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4073,.6198,0;-2.0505,.617,0;-.6975,2.9766,0;-.3751,2.42,0;-2.7713,1.0306,0;-3.0956,1.5847,0;-2.0606,3.3897,0;-1.4186,3.3897,0;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 CHEMBL103535

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103535.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103535.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103535.sdf

Formula	C₁₅H₁₆FN₃O₃S
MW	337.37
InChIKey	BGSNAIYFQBPJHM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
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	-1.18
logP	1.8719
PSA	100.73
MR	91.2223
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.62323
PM7_Total_Energy_ev	-4145.2411
PM7_Electronic_Energy_ev	-29968.47202
PM7_Dipole_Debye	8.89132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	314.76
PM7_COSMO_Volue_cubic_ang	369.3
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	3.3574867465975373
OPENEYE_Name	1-ethyl-6-fluoro-4-oxo-7-thiomorpholino-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCSCC3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCSCC1)c(c2)F
InChI	1/C15H16FN3O3S/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-3-5-23-6-4-19/h7-8H,2-6H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C15H16FN3O3S/c1-2-18-8-10(15(21)22)12(20)9-7-11(16)14(17-13(9)18)19-3-5-23-6-4-19/h7-8H,2-6H2,1H3,(H,21,22)
AuxInfo	1/1/N:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,20,21,23/E:(3,4)(5,6)(21,22)/F:14,15,10,11,12,13,1,6,2,8,3,7,4,5,9,22,16,17,18,19,21,20,23/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;s14;d4s5;s4s6s15;s5s10s11;d7;d9;s9;s3;s12s13;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s21;/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;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;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;-2.6115,2.5064,0;.8712,-.9993,0;3.9191,1.2491,0;-1.4073,.6198,0;-2.0505,.617,0;-.6975,2.9766,0;-.3751,2.42,0;-2.7713,1.0306,0;-3.0956,1.5847,0;-2.0606,3.3897,0;-1.4186,3.3897,0;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	CHEMBL103535
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103535.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103535.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103535.sdf