CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110456 (11302)

Formula C₁₁H₁₃N₃O₂S₂

MW 283.36

InChIKey VTLDGLFWLYSRMQ-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.0308

PSA 116.79

MR 73.0394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.67735

PM7_Total_Energy_ev -3027.60141

PM7_Electronic_Energy_ev -20374.67103

PM7_Dipole_Debye 4.23641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 264.92

PM7_COSMO_Volue_cubic_ang 325.99

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.251405253837072

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

SMILES c1ccc2c(c1)nc(s2)SCCNC(=O)NOC

Canonical_SMILES CONC(=O)NCCSc1nc2c(s1)cccc2

InChI 1/C11H13N3O2S2/c1-16-14-10(15)12-6-7-17-11-13-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H2,12,14,15)/f/h12,14H

InChI_3D 1S/C11H13N3O2S2/c1-16-14-10(15)12-6-7-17-11-13-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H2,12,14,15)

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,6,8,7,13,12,14,15,16,18,17/F:m/rA:31nCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s5d7;s8s10;s8;d8;s9s14;s6s7;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s13;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;6.7856,3.1006,0;8.7857,1.3686,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2857,2.2346,0;7.2856,3.9666,0;8.2857,2.2346,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.3528,1.1186,0;9.2187,1.6187,0;9.0358,.9356,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,3.5335,0;7.0357,1.8016,0;

Duplicates CHEMBL110456

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110456.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110456.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110456.sdf

Formula	C₁₁H₁₃N₃O₂S₂
MW	283.36
InChIKey	VTLDGLFWLYSRMQ-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.0308
PSA	116.79
MR	73.0394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.67735
PM7_Total_Energy_ev	-3027.60141
PM7_Electronic_Energy_ev	-20374.67103
PM7_Dipole_Debye	4.23641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	264.92
PM7_COSMO_Volue_cubic_ang	325.99
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.251405253837072
OPENEYE_Name	1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methoxy-urea
SMILES	c1ccc2c(c1)nc(s2)SCCNC(=O)NOC
Canonical_SMILES	CONC(=O)NCCSc1nc2c(s1)cccc2
InChI	1/C11H13N3O2S2/c1-16-14-10(15)12-6-7-17-11-13-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H2,12,14,15)/f/h12,14H
InChI_3D	1S/C11H13N3O2S2/c1-16-14-10(15)12-6-7-17-11-13-8-4-2-3-5-9(8)18-11/h2-5H,6-7H2,1H3,(H2,12,14,15)
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,6,8,7,13,12,14,15,16,18,17/F:m/rA:31nCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s5d7;s8s10;s8;d8;s9s14;s6s7;s7s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s13;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;6.7856,3.1006,0;8.7857,1.3686,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2857,2.2346,0;7.2856,3.9666,0;8.2857,2.2346,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.3528,1.1186,0;9.2187,1.6187,0;9.0358,.9356,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.5356,3.5335,0;7.0357,1.8016,0;
Duplicates	CHEMBL110456
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110456.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110456.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110456.sdf