CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100908 (957)

Formula C₁₈H₁₂NS

MW 274.36

InChIKey VRDMOONEFKZUFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 4.0169

PSA 33.17

MR 85.682

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 333.13544

PM7_Total_Energy_ev -2725.69579

PM7_Electronic_Energy_ev -18232.15143

PM7_Dipole_Debye 3.65679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.546

PM7_LUMO_Energy_ev -5.238

PM7_COSMO_Area_square_ang 310.51

PM7_COSMO_Volue_cubic_ang 336.41

PM7_Electron_Affinity_ev 5.238

PM7_Ionization_Energy_ev 12.546

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -8.892

PM7_Electronigativity_ev 8.892

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 10.819330049261083

OPENEYE_Name 2-(2-phenylethynyl)-3-prop-2-ynyl-1,3-benzothiazol-3-ium

SMILES C#CC[n+]1c(sc2c1cccc2)C#Cc3ccccc3

Canonical_SMILES C#CCn1c(C#Cc2ccccc2)sc2c1cccc2

InChI 1/C18H12NS/c1-2-14-19-16-10-6-7-11-17(16)20-18(19)13-12-15-8-4-3-5-9-15/h1,3-11H,14H2/q+1

InChI_3D 1S/C18H12NS/c1-2-14-19-16-10-6-7-11-17(16)20-18(19)13-12-15-8-4-3-5-9-15/h1,3-11H,14H2

AuxInfo 1/0/N:1,4,5,6,7,8,9,10,11,12,13,2,3,18,14,16,17,15,19,20/E:(4,5)(8,9)/CRV:19+1/rA:32nCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHH/rB:;t2;t1;;d5;s5;;d8;s6;d7;s8;s9;s2d10s11;s3;d12;d13s16;s4;d15s16s18;s15s17;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;/rC:3.6207,-3.1657,0;5.2858,.5024,0;4.2858,.5024,0;3.3117,-2.2146,0;8.2962,.5026,0;7.7987,-.3649,0;7.7986,1.3701,0;;0,1.0058,0;6.7935,-.365,0;6.7934,1.37,0;.868,-.4978,0;.868,1.5138,0;6.2858,.5025,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,-.3125,0;2.6938,1.3169,0;3.7752,-3.6413,0;8.7962,.5026,0;8.0494,-.7976,0;8.0493,1.8027,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5449,-.7988,0;6.5447,1.8037,0;.8677,-.9978,0;.868,2.0138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates CHEMBL100908;CHEMBL3392238_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100908.sdf

Formula	C₁₈H₁₂NS
MW	274.36
InChIKey	VRDMOONEFKZUFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	4.0169
PSA	33.17
MR	85.682
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	333.13544
PM7_Total_Energy_ev	-2725.69579
PM7_Electronic_Energy_ev	-18232.15143
PM7_Dipole_Debye	3.65679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.546
PM7_LUMO_Energy_ev	-5.238
PM7_COSMO_Area_square_ang	310.51
PM7_COSMO_Volue_cubic_ang	336.41
PM7_Electron_Affinity_ev	5.238
PM7_Ionization_Energy_ev	12.546
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-8.892
PM7_Electronigativity_ev	8.892
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	10.819330049261083
OPENEYE_Name	2-(2-phenylethynyl)-3-prop-2-ynyl-1,3-benzothiazol-3-ium
SMILES	C#CC[n+]1c(sc2c1cccc2)C#Cc3ccccc3
Canonical_SMILES	C#CCn1c(C#Cc2ccccc2)sc2c1cccc2
InChI	1/C18H12NS/c1-2-14-19-16-10-6-7-11-17(16)20-18(19)13-12-15-8-4-3-5-9-15/h1,3-11H,14H2/q+1
InChI_3D	1S/C18H12NS/c1-2-14-19-16-10-6-7-11-17(16)20-18(19)13-12-15-8-4-3-5-9-15/h1,3-11H,14H2
AuxInfo	1/0/N:1,4,5,6,7,8,9,10,11,12,13,2,3,18,14,16,17,15,19,20/E:(4,5)(8,9)/CRV:19+1/rA:32nCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHH/rB:;t2;t1;;d5;s5;;d8;s6;d7;s8;s9;s2d10s11;s3;d12;d13s16;s4;d15s16s18;s15s17;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;/rC:3.6207,-3.1657,0;5.2858,.5024,0;4.2858,.5024,0;3.3117,-2.2146,0;8.2962,.5026,0;7.7987,-.3649,0;7.7986,1.3701,0;;0,1.0058,0;6.7935,-.365,0;6.7934,1.37,0;.868,-.4978,0;.868,1.5138,0;6.2858,.5025,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,-1.2636,0;2.6938,-.3125,0;2.6938,1.3169,0;3.7752,-3.6413,0;8.7962,.5026,0;8.0494,-.7976,0;8.0493,1.8027,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5449,-.7988,0;6.5447,1.8037,0;.8677,-.9978,0;.868,2.0138,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	CHEMBL100908;CHEMBL3392238_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100908.sdf