CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08710_p0_t1 (8334)

Formula C₁₈H₁₅FN₆O₂S

MW 398.42

InChIKey LMJXBVZBYZUIQL-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.3867

PSA 145.85

MR 106.702

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.6572

PM7_Total_Energy_ev -4759.18936

PM7_Electronic_Energy_ev -35525.42026

PM7_Dipole_Debye 21.08547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -2.762

PM7_COSMO_Area_square_ang 390.74

PM7_COSMO_Volue_cubic_ang 436.67

PM7_Electron_Affinity_ev 2.762

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 6.354

PM7_Global_Hardness_ev 3.177

PM7_Global_Softness_ev 0.3147623544224111

PM7_Chemical_Potential_ev -5.939

PM7_Electronigativity_ev 5.939

PM7_Back_Donation_Energy_ev -0.79425

PM7_Electrophilicity_ev 5.5511049732452

OPENEYE_Name (~{E})-[(5~{Z})-5-[(5-ethyl-2-furyl)methylene]-4-oxo-thiazolidin-2-ylidene]-[(~{S})-(4-fluorophenyl)-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)methyl]ammonium

SMILES c1cc(ccc1C(c2n[n-]nn2)[NH+]=C3NC(=O)C(=Cc4ccc(o4)CC)S3)F

Canonical_SMILES CCc1ccc(o1)/C=C/1S/C(=[NH]/[C@H](c2nn[nH]n2)c2ccc(cc2)F)/NC1=O

InChI 1/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H2,20,21,22,23,24,25,26)/f/h20-21H

InChI_3D 1S/C18H16FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15,20H,2H2,1H3,(H,21,26)(H,22,23,24,25)/b14-9-,20-18+/t15-/m0/s1

AuxInfo 1/6/N:16,17,1,2,3,4,6,5,15,7,8,10,9,12,18,11,13,14,27,24,23,20,21,19,22,25,26,28/E:(3,4)(5,6)(22,23)(24,25)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN-NNNNN+OOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s9w12;;s10s16;s7s11;;d11s19;s11;s19d21;s13s14;w14s18;d13;s9s10;s8;s12s14;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s23;s24;/rC:-1.0828,2.7141,0;.5676,2.1787,0;-.7726,3.6703,0;.8778,3.1348,0;-5.7385,1.2101,0;-5.5328,2.1902,0;-.4111,1.9732,0;.2093,3.8855,0;-4.87,.7146,0;-4.5372,2.2999,0;;-3.8489,-.6845,0;-3.6418,-1.6628,0;-2.2379,-.8509,0;-4.7633,-.2797,0;-3.5441,4.0359,0;-4.0407,3.1679,0;-.9512,.3086,0;1.308,-.9519,0;.3065,-.9519,0;.8073,.5909,0;1.6198,0,0;-2.6457,-1.7658,0;-1.2598,-.6426,0;-4.3106,-2.4063,0;-4.1259,1.3833,0;.5179,4.8367,0;-2.9852,-.1799,0;-1.5716,2.6092,0;.9017,1.8068,0;-1.1084,4.0407,0;1.3671,3.2376,0;-6.1945,1.0049,0;-5.8688,2.5605,0;-5.1672,-.5745,0;-3.9781,4.2841,0;-3.1101,3.7876,0;-3.2958,4.4699,0;-4.4747,3.4161,0;-3.6067,2.9196,0;-1.4268,.4629,0;-2.3955,-2.1986,0;-.9251,-1.014,0;

Duplicates DB08710_p0_t1;DB08710_p7_t0;DB08710_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t1.sdf

Formula	C₁₈H₁₅FN₆O₂S
MW	398.42
InChIKey	LMJXBVZBYZUIQL-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.3867
PSA	145.85
MR	106.702
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.6572
PM7_Total_Energy_ev	-4759.18936
PM7_Electronic_Energy_ev	-35525.42026
PM7_Dipole_Debye	21.08547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-2.762
PM7_COSMO_Area_square_ang	390.74
PM7_COSMO_Volue_cubic_ang	436.67
PM7_Electron_Affinity_ev	2.762
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	6.354
PM7_Global_Hardness_ev	3.177
PM7_Global_Softness_ev	0.3147623544224111
PM7_Chemical_Potential_ev	-5.939
PM7_Electronigativity_ev	5.939
PM7_Back_Donation_Energy_ev	-0.79425
PM7_Electrophilicity_ev	5.5511049732452
OPENEYE_Name	(~{E})-[(5~{Z})-5-[(5-ethyl-2-furyl)methylene]-4-oxo-thiazolidin-2-ylidene]-[(~{S})-(4-fluorophenyl)-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)methyl]ammonium
SMILES	c1cc(ccc1C(c2n[n-]nn2)[NH+]=C3NC(=O)C(=Cc4ccc(o4)CC)S3)F
Canonical_SMILES	CCc1ccc(o1)/C=C/1S/C(=[NH]/[C@H](c2nn[nH]n2)c2ccc(cc2)F)/NC1=O
InChI	1/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H2,20,21,22,23,24,25,26)/f/h20-21H
InChI_3D	1S/C18H16FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15,20H,2H2,1H3,(H,21,26)(H,22,23,24,25)/b14-9-,20-18+/t15-/m0/s1
AuxInfo	1/6/N:16,17,1,2,3,4,6,5,15,7,8,10,9,12,18,11,13,14,27,24,23,20,21,19,22,25,26,28/E:(3,4)(5,6)(22,23)(24,25)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN-NNNNN+OOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s9w12;;s10s16;s7s11;;d11s19;s11;s19d21;s13s14;w14s18;d13;s9s10;s8;s12s14;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s23;s24;/rC:-1.0828,2.7141,0;.5676,2.1787,0;-.7726,3.6703,0;.8778,3.1348,0;-5.7385,1.2101,0;-5.5328,2.1902,0;-.4111,1.9732,0;.2093,3.8855,0;-4.87,.7146,0;-4.5372,2.2999,0;;-3.8489,-.6845,0;-3.6418,-1.6628,0;-2.2379,-.8509,0;-4.7633,-.2797,0;-3.5441,4.0359,0;-4.0407,3.1679,0;-.9512,.3086,0;1.308,-.9519,0;.3065,-.9519,0;.8073,.5909,0;1.6198,0,0;-2.6457,-1.7658,0;-1.2598,-.6426,0;-4.3106,-2.4063,0;-4.1259,1.3833,0;.5179,4.8367,0;-2.9852,-.1799,0;-1.5716,2.6092,0;.9017,1.8068,0;-1.1084,4.0407,0;1.3671,3.2376,0;-6.1945,1.0049,0;-5.8688,2.5605,0;-5.1672,-.5745,0;-3.9781,4.2841,0;-3.1101,3.7876,0;-3.2958,4.4699,0;-4.4747,3.4161,0;-3.6067,2.9196,0;-1.4268,.4629,0;-2.3955,-2.1986,0;-.9251,-1.014,0;
Duplicates	DB08710_p0_t1;DB08710_p7_t0;DB08710_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t1.sdf