CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08710_p0_t0 (8333)

Formula C₁₈H₁₅FN₆O₂S

MW 398.42

InChIKey BKZOQCGDCHOGOQ-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 2.6702

PSA 134.36

MR 105.15

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.58042

PM7_Total_Energy_ev -4759.88752

PM7_Electronic_Energy_ev -35245.69109

PM7_Dipole_Debye 2.7243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 393.7

PM7_COSMO_Volue_cubic_ang 444.07

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.5001994108086145

OPENEYE_Name (5~{Z})-5-[(5-ethyl-2-furyl)methylene]-2-[[(~{S})-(4-fluorophenyl)-(1~{H}-tetrazol-5-yl)methyl]amino]thiazol-4-one

SMILES c1cc(ccc1C(c2nnn[nH]2)NC3=NC(=O)C(=Cc4ccc(o4)CC)S3)F

Canonical_SMILES CCc1ccc(o1)/C=C/1SC(=NC1=O)N[C@H](c1[nH]nnn1)c1ccc(cc1)F

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,(H,20,21,26)(H,22,23,24,25)/f/h20,22H

InChI_3D 1S/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,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,6,5,15,7,8,10,9,12,18,11,13,14,27,24,22,19,23,20,21,25,26,28/E:(3,4)(5,6)(22,23)(24,25)/F:16,17,1,2,3,4,6,5,15,7,8,10,9,12,18,11,13,14,27,24,22,23,19,21,20,25,26,28/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s9w12;;s10s16;s7s11;d11;s19;d20;s13d14;s11s21;s14s18;d13;s9s10;s8;s12s14;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s23;s24;/rC:-2.4699,-1.5615,0;-.8196,-2.0969,0;-2.7801,-2.5176,0;-1.1298,-3.0531,0;-4.9512,4.2816,0;-4.9503,5.2831,0;-1.4912,-1.356,0;-2.1117,-3.2683,0;-3.9996,3.9743,0;-3.9982,5.5941,0;;-2.7139,2.8137,0;-1.972,3.4842,0;-1.312,2.0026,0;-3.6918,3.0229,0;-3.3812,7.4965,0;-3.6897,6.5453,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-1.1052,2.9827,0;.8073,.5909,0;-.6426,1.2598,0;-2.0769,4.4786,0;-3.4081,4.7811,0;-2.4203,-4.2194,0;-2.311,1.8982,0;-2.8041,-1.1896,0;-.3307,-1.992,0;-3.2695,-2.6204,0;-.794,-3.4235,0;-5.3555,3.9876,0;-5.3549,5.5769,0;-4.0269,2.6517,0;-3.8568,7.6508,0;-2.9056,7.3423,0;-3.227,7.9722,0;-4.1653,6.6996,0;-3.2141,6.3911,0;-1.4268,.4629,0;.8065,1.0909,0;-.1536,1.364,0;

Duplicates DB08710_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t0.sdf

Formula	C₁₈H₁₅FN₆O₂S
MW	398.42
InChIKey	BKZOQCGDCHOGOQ-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	2.6702
PSA	134.36
MR	105.15
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.58042
PM7_Total_Energy_ev	-4759.88752
PM7_Electronic_Energy_ev	-35245.69109
PM7_Dipole_Debye	2.7243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	393.7
PM7_COSMO_Volue_cubic_ang	444.07
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.5001994108086145
OPENEYE_Name	(5~{Z})-5-[(5-ethyl-2-furyl)methylene]-2-[[(~{S})-(4-fluorophenyl)-(1~{H}-tetrazol-5-yl)methyl]amino]thiazol-4-one
SMILES	c1cc(ccc1C(c2nnn[nH]2)NC3=NC(=O)C(=Cc4ccc(o4)CC)S3)F
Canonical_SMILES	CCc1ccc(o1)/C=C/1SC(=NC1=O)N[C@H](c1[nH]nnn1)c1ccc(cc1)F
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,(H,20,21,26)(H,22,23,24,25)/f/h20,22H
InChI_3D	1S/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,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,6,5,15,7,8,10,9,12,18,11,13,14,27,24,22,19,23,20,21,25,26,28/E:(3,4)(5,6)(22,23)(24,25)/F:16,17,1,2,3,4,6,5,15,7,8,10,9,12,18,11,13,14,27,24,22,23,19,21,20,25,26,28/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s9w12;;s10s16;s7s11;d11;s19;d20;s13d14;s11s21;s14s18;d13;s9s10;s8;s12s14;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s17;s17;s18;s23;s24;/rC:-2.4699,-1.5615,0;-.8196,-2.0969,0;-2.7801,-2.5176,0;-1.1298,-3.0531,0;-4.9512,4.2816,0;-4.9503,5.2831,0;-1.4912,-1.356,0;-2.1117,-3.2683,0;-3.9996,3.9743,0;-3.9982,5.5941,0;;-2.7139,2.8137,0;-1.972,3.4842,0;-1.312,2.0026,0;-3.6918,3.0229,0;-3.3812,7.4965,0;-3.6897,6.5453,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-1.1052,2.9827,0;.8073,.5909,0;-.6426,1.2598,0;-2.0769,4.4786,0;-3.4081,4.7811,0;-2.4203,-4.2194,0;-2.311,1.8982,0;-2.8041,-1.1896,0;-.3307,-1.992,0;-3.2695,-2.6204,0;-.794,-3.4235,0;-5.3555,3.9876,0;-5.3549,5.5769,0;-4.0269,2.6517,0;-3.8568,7.6508,0;-2.9056,7.3423,0;-3.227,7.9722,0;-4.1653,6.6996,0;-3.2141,6.3911,0;-1.4268,.4629,0;.8065,1.0909,0;-.1536,1.364,0;
Duplicates	DB08710_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08710_p0_t0.sdf