CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110186 (10999)

Formula C₁₁H₁₂N₂OS₂

MW 252.35

InChIKey FZZJRXOPEOSEKB-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.9154

PSA 95.53

MR 68.7637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.30347

PM7_Total_Energy_ev -2534.31552

PM7_Electronic_Energy_ev -14870.03246

PM7_Dipole_Debye 2.94224

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 274.61

PM7_COSMO_Volue_cubic_ang 288.94

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.9843144783118407

OPENEYE_Name 3-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-methyl-propanamide

SMILES c1ccc2c(c1)nc(s2)SCCC(=O)NC

Canonical_SMILES CNC(=O)CCSc1nc2c(s1)cccc2

InChI 1/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,6,8,7,13,12,14,16,15/F:m/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s10;s5d7;s8s9;d8;s6s7;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7856,3.1005,0;4.2856,3.9665,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.2856,3.9665,0;6.7856,3.1006,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2856,4.4665,0;4.2856,3.4665,0;3.7856,3.9664,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,4.3995,0;

Duplicates CHEMBL110186

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110186.sdf

Formula	C₁₁H₁₂N₂OS₂
MW	252.35
InChIKey	FZZJRXOPEOSEKB-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.9154
PSA	95.53
MR	68.7637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.30347
PM7_Total_Energy_ev	-2534.31552
PM7_Electronic_Energy_ev	-14870.03246
PM7_Dipole_Debye	2.94224
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	274.61
PM7_COSMO_Volue_cubic_ang	288.94
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.9843144783118407
OPENEYE_Name	3-(1,3-benzothiazol-2-ylsulfanyl)-~{N}-methyl-propanamide
SMILES	c1ccc2c(c1)nc(s2)SCCC(=O)NC
Canonical_SMILES	CNC(=O)CCSc1nc2c(s1)cccc2
InChI	1/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,6,8,7,13,12,14,16,15/F:m/rA:28nCCCCCCCCCCCNNOSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s10;s5d7;s8s9;d8;s6s7;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.7856,3.1005,0;4.2856,3.9665,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.2856,3.9665,0;6.7856,3.1006,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2856,4.4665,0;4.2856,3.4665,0;3.7856,3.9664,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,4.3995,0;
Duplicates	CHEMBL110186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110186.sdf