CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110513 (11365)

Formula C₁₀H₁₁N₃O₂S₂

MW 269.34

InChIKey LBOOLBFFAHHFCJ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.7674

PSA 119

MR 67.9712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.05173

PM7_Total_Energy_ev -2877.6202

PM7_Electronic_Energy_ev -16872.7209

PM7_Dipole_Debye 2.78554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 280.2

PM7_COSMO_Volue_cubic_ang 293.11

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.2082735056648

OPENEYE_Name 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-hydroxy-1-methyl-urea

SMILES c1ccc2c(c1)nc(s2)SCNC(=O)N(C)O

Canonical_SMILES O=C(N(O)C)NCSc1nc2c(s1)cccc2

InChI 1/C10H11N3O2S2/c1-13(15)9(14)11-6-16-10-12-7-4-2-3-5-8(7)17-10/h2-5,15H,6H2,1H3,(H,11,14)/f/h11H

InChI_3D 1S/C10H11N3O2S2/c1-13(15)9(14)11-6-16-10-12-7-4-2-3-5-8(7)17-10/h2-5,15H,6H2,1H3,(H,11,14)

AuxInfo 1/1/N:9,1,2,3,4,10,5,6,8,7,12,11,13,14,15,17,16/F:m/rA:28nCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5d7;s8s10;s8s9;d8;s13;s6s7;s7s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s12;s15;/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;6.2857,2.2345,0;7.7856,3.1006,0;4.7857,1.3684,0;2.6938,-.3125,0;5.2857,2.2345,0;6.7856,3.1006,0;6.7857,1.3685,0;6.2856,3.9666,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.7857,2.6006,0;7.7856,3.6006,0;8.2856,3.1007,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,2.6675,0;6.5356,4.3996,0;

Duplicates CHEMBL110513

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110513.sdf

Formula	C₁₀H₁₁N₃O₂S₂
MW	269.34
InChIKey	LBOOLBFFAHHFCJ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.7674
PSA	119
MR	67.9712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.05173
PM7_Total_Energy_ev	-2877.6202
PM7_Electronic_Energy_ev	-16872.7209
PM7_Dipole_Debye	2.78554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	280.2
PM7_COSMO_Volue_cubic_ang	293.11
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.2082735056648
OPENEYE_Name	3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-hydroxy-1-methyl-urea
SMILES	c1ccc2c(c1)nc(s2)SCNC(=O)N(C)O
Canonical_SMILES	O=C(N(O)C)NCSc1nc2c(s1)cccc2
InChI	1/C10H11N3O2S2/c1-13(15)9(14)11-6-16-10-12-7-4-2-3-5-8(7)17-10/h2-5,15H,6H2,1H3,(H,11,14)/f/h11H
InChI_3D	1S/C10H11N3O2S2/c1-13(15)9(14)11-6-16-10-12-7-4-2-3-5-8(7)17-10/h2-5,15H,6H2,1H3,(H,11,14)
AuxInfo	1/1/N:9,1,2,3,4,10,5,6,8,7,12,11,13,14,15,17,16/F:m/rA:28nCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5d7;s8s10;s8s9;d8;s13;s6s7;s7s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s12;s15;/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;6.2857,2.2345,0;7.7856,3.1006,0;4.7857,1.3684,0;2.6938,-.3125,0;5.2857,2.2345,0;6.7856,3.1006,0;6.7857,1.3685,0;6.2856,3.9666,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.7857,2.6006,0;7.7856,3.6006,0;8.2856,3.1007,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,2.6675,0;6.5356,4.3996,0;
Duplicates	CHEMBL110513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110513.sdf