CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14201 (11859)

Formula C₁₄H₈N₂S₄

MW 332.47

InChIKey AFZSMODLJJCVPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 5.7054

PSA 132.86

MR 90.954

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.61372

PM7_Total_Energy_ev -2905.95069

PM7_Electronic_Energy_ev -19369.61698

PM7_Dipole_Debye 3.40959

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 307.8

PM7_COSMO_Volue_cubic_ang 354.39

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 3.542859168502203

OPENEYE_Name 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)SSc3nc4ccccc4s3

Canonical_SMILES c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2

InChI 1/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

InChI_3D 1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:28nCCCCCCCCCCCCCCNNSSSSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9d13;s10d14;s11s13;s12s14;s13;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;9.0715,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;2.6938,-.3125,0;6.3777,2.1833,0;2.6938,1.3169,0;6.3777,.5539,0;4.2858,.5024,0;4.7857,1.3684,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;

Duplicates DB14201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14201.sdf

Formula	C₁₄H₈N₂S₄
MW	332.47
InChIKey	AFZSMODLJJCVPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	5.7054
PSA	132.86
MR	90.954
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.61372
PM7_Total_Energy_ev	-2905.95069
PM7_Electronic_Energy_ev	-19369.61698
PM7_Dipole_Debye	3.40959
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	307.8
PM7_COSMO_Volue_cubic_ang	354.39
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	3.542859168502203
OPENEYE_Name	2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)SSc3nc4ccccc4s3
Canonical_SMILES	c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2
InChI	1/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChI_3D	1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:28nCCCCCCCCCCCCCCNNSSSSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9d13;s10d14;s11s13;s12s14;s13;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;9.0715,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;2.6938,-.3125,0;6.3777,2.1833,0;2.6938,1.3169,0;6.3777,.5539,0;4.2858,.5024,0;4.7857,1.3684,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;
Duplicates	DB14201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14201.sdf