CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110129 (10923)

Formula C₁₁H₁₃N₃OS₂

MW 267.36

InChIKey VYYFNEDAZORPAB-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0992

PSA 107.56

MR 71.9544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.45148

PM7_Total_Energy_ev -2734.0192

PM7_Electronic_Energy_ev -16721.71567

PM7_Dipole_Debye 3.56741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 286.6

PM7_COSMO_Volue_cubic_ang 305.65

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 3.0129971301852336

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

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

Canonical_SMILES CNC(=O)NCCSc1nc2c(s1)cccc2

InChI 1/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15)/f/h12-13H

InChI_3D 1S/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15)

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,6,8,7,13,14,12,15,17,16/F:m/rA:30nCCCCCCCCCCCNNNOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s5d7;s8s9;s8s10;d8;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;5.2856,3.9665,0;5.2855,5.6986,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7855,4.8326,0;5.7856,3.1005,0;4.2856,3.9665,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.8525,5.4485,0;5.7185,5.9486,0;5.0355,6.1316,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;6.2855,4.8326,0;6.2856,3.1005,0;

Duplicates CHEMBL110129

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110129.sdf

Formula	C₁₁H₁₃N₃OS₂
MW	267.36
InChIKey	VYYFNEDAZORPAB-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0992
PSA	107.56
MR	71.9544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.45148
PM7_Total_Energy_ev	-2734.0192
PM7_Electronic_Energy_ev	-16721.71567
PM7_Dipole_Debye	3.56741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	286.6
PM7_COSMO_Volue_cubic_ang	305.65
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	3.0129971301852336
OPENEYE_Name	1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-urea
SMILES	c1ccc2c(c1)nc(s2)SCCNC(=O)NC
Canonical_SMILES	CNC(=O)NCCSc1nc2c(s1)cccc2
InChI	1/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15)/f/h12-13H
InChI_3D	1S/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15)
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,6,8,7,13,14,12,15,17,16/F:m/rA:30nCCCCCCCCCCCNNNOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s5d7;s8s9;s8s10;d8;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;5.2856,3.9665,0;5.2855,5.6986,0;5.2857,2.2345,0;4.7857,1.3684,0;2.6938,-.3125,0;5.7855,4.8326,0;5.7856,3.1005,0;4.2856,3.9665,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.8525,5.4485,0;5.7185,5.9486,0;5.0355,6.1316,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;6.2855,4.8326,0;6.2856,3.1005,0;
Duplicates	CHEMBL110129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110129.sdf