CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110451 (11299)

Formula C₁₂H₁₅N₃O₂S₂

MW 297.39

InChIKey WGCJDTAMUUZTPP-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.9821

PSA 108

MR 77.9407

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.34241

PM7_Total_Energy_ev -3177.53005

PM7_Electronic_Energy_ev -20690.08459

PM7_Dipole_Debye 3.59201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 310.95

PM7_COSMO_Volue_cubic_ang 340.64

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.012699764828848

OPENEYE_Name 3-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1-methoxy-1-methyl-urea

SMILES c1ccc2c(c1)nc(s2)SCCNC(=O)N(C)OC

Canonical_SMILES CON(C(=O)NCCSc1nc2c(s1)cccc2)C

InChI 1/C12H15N3O2S2/c1-15(17-2)11(16)13-7-8-18-12-14-9-5-3-4-6-10(9)19-12/h3-6H,7-8H2,1-2H3,(H,13,16)/f/h13H

InChI_3D 1S/C12H15N3O2S2/c1-15(17-2)11(16)13-7-8-18-12-14-9-5-3-4-6-10(9)19-12/h3-6H,7-8H2,1-2H3,(H,13,16)

AuxInfo 1/1/N:9,10,1,2,3,4,11,12,5,6,8,7,14,13,15,16,17,19,18/F:m/rA:34nCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s5d7;s8s11;s8s9;d8;s10s15;s6s7;s7s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/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;5.2856,3.9665,0;6.7855,4.8326,0;4.2855,5.6985,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7856,3.1005,0;5.7855,4.8326,0;4.2856,3.9665,0;5.2855,5.6986,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7856,4.3326,0;6.7855,5.3326,0;7.2855,4.8327,0;4.2855,6.1985,0;4.2855,5.1985,0;3.7855,5.6985,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;6.2856,3.1005,0;

Duplicates CHEMBL110451

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110451.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110451.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110451.sdf

Formula	C₁₂H₁₅N₃O₂S₂
MW	297.39
InChIKey	WGCJDTAMUUZTPP-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.9821
PSA	108
MR	77.9407
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.34241
PM7_Total_Energy_ev	-3177.53005
PM7_Electronic_Energy_ev	-20690.08459
PM7_Dipole_Debye	3.59201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	310.95
PM7_COSMO_Volue_cubic_ang	340.64
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.012699764828848
OPENEYE_Name	3-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1-methoxy-1-methyl-urea
SMILES	c1ccc2c(c1)nc(s2)SCCNC(=O)N(C)OC
Canonical_SMILES	CON(C(=O)NCCSc1nc2c(s1)cccc2)C
InChI	1/C12H15N3O2S2/c1-15(17-2)11(16)13-7-8-18-12-14-9-5-3-4-6-10(9)19-12/h3-6H,7-8H2,1-2H3,(H,13,16)/f/h13H
InChI_3D	1S/C12H15N3O2S2/c1-15(17-2)11(16)13-7-8-18-12-14-9-5-3-4-6-10(9)19-12/h3-6H,7-8H2,1-2H3,(H,13,16)
AuxInfo	1/1/N:9,10,1,2,3,4,11,12,5,6,8,7,14,13,15,16,17,19,18/F:m/rA:34nCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s5d7;s8s11;s8s9;d8;s10s15;s6s7;s7s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;/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;5.2856,3.9665,0;6.7855,4.8326,0;4.2855,5.6985,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7856,3.1005,0;5.7855,4.8326,0;4.2856,3.9665,0;5.2855,5.6986,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7856,4.3326,0;6.7855,5.3326,0;7.2855,4.8327,0;4.2855,6.1985,0;4.2855,5.1985,0;3.7855,5.6985,0;5.7187,1.9845,0;4.8527,2.4844,0;5.2188,1.1184,0;4.3527,1.6184,0;6.2856,3.1005,0;
Duplicates	CHEMBL110451
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110451.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110451.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110451.sdf