CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110327 (11161)

Formula C₁₅H₂₁N₃O₃S₂

MW 355.47

InChIKey URUCGGAWDMUALV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.9872

PSA 128.23

MR 93.6912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.01491

PM7_Total_Energy_ev -3922.7797

PM7_Electronic_Energy_ev -30811.55911

PM7_Dipole_Debye 5.59113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 341.69

PM7_COSMO_Volue_cubic_ang 416.72

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.0066161719888695

OPENEYE_Name 3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-isopropyl-urea

SMILES c1cc(cc2c1nc(s2)SCCNC(=O)N(C(C)C)O)OCC

Canonical_SMILES CCOc1ccc2c(c1)sc(n2)SCCNC(=O)N(C(C)C)O

InChI 1/C15H21N3O3S2/c1-4-21-11-5-6-12-13(9-11)23-15(17-12)22-8-7-16-14(19)18(20)10(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H21N3O3S2/c1-4-21-11-5-6-12-13(9-11)23-15(17-12)22-8-7-16-14(19)18(20)10(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,16,19)

AuxInfo 1/1/N:9,10,11,13,2,1,12,14,3,15,5,4,6,8,7,17,16,18,19,20,21,23,22/E:(2,3)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;;s9;s12;s10s11;s4d7;s8s12;s8s15;d8;s18;s5s13;s6s7;s7s14;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s20;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;6.7856,3.1006,0;-2.5966,.4981,0;7.6515,5.3327,0;5.9196,4.3326,0;5.2857,2.2345,0;-1.732,1.0007,0;4.7857,1.3684,0;6.7855,4.8326,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2856,3.9666,0;7.2857,2.2346,0;8.2856,3.9667,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;7.4015,5.7657,0;7.9016,4.8997,0;8.0845,5.5827,0;6.1696,3.8996,0;5.6695,4.7656,0;5.4866,4.0826,0;4.8527,2.4844,0;5.7187,1.9845,0;-1.9833,1.433,0;-1.4808,.5684,0;5.2188,1.1184,0;4.3527,1.6184,0;6.5355,5.2656,0;5.5356,3.5335,0;8.5356,3.5337,0;

Duplicates CHEMBL110327

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110327.sdf

Formula	C₁₅H₂₁N₃O₃S₂
MW	355.47
InChIKey	URUCGGAWDMUALV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.9872
PSA	128.23
MR	93.6912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.01491
PM7_Total_Energy_ev	-3922.7797
PM7_Electronic_Energy_ev	-30811.55911
PM7_Dipole_Debye	5.59113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	341.69
PM7_COSMO_Volue_cubic_ang	416.72
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.0066161719888695
OPENEYE_Name	3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-isopropyl-urea
SMILES	c1cc(cc2c1nc(s2)SCCNC(=O)N(C(C)C)O)OCC
Canonical_SMILES	CCOc1ccc2c(c1)sc(n2)SCCNC(=O)N(C(C)C)O
InChI	1/C15H21N3O3S2/c1-4-21-11-5-6-12-13(9-11)23-15(17-12)22-8-7-16-14(19)18(20)10(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H21N3O3S2/c1-4-21-11-5-6-12-13(9-11)23-15(17-12)22-8-7-16-14(19)18(20)10(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,16,19)
AuxInfo	1/1/N:9,10,11,13,2,1,12,14,3,15,5,4,6,8,7,17,16,18,19,20,21,23,22/E:(2,3)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;;s9;s12;s10s11;s4d7;s8s12;s8s15;d8;s18;s5s13;s6s7;s7s14;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s20;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;6.7856,3.1006,0;-2.5966,.4981,0;7.6515,5.3327,0;5.9196,4.3326,0;5.2857,2.2345,0;-1.732,1.0007,0;4.7857,1.3684,0;6.7855,4.8326,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2856,3.9666,0;7.2857,2.2346,0;8.2856,3.9667,0;-.8675,1.5032,0;2.6938,1.3169,0;4.2858,.5024,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-2.8479,.9304,0;-2.3453,.0659,0;-3.0289,.2468,0;7.4015,5.7657,0;7.9016,4.8997,0;8.0845,5.5827,0;6.1696,3.8996,0;5.6695,4.7656,0;5.4866,4.0826,0;4.8527,2.4844,0;5.7187,1.9845,0;-1.9833,1.433,0;-1.4808,.5684,0;5.2188,1.1184,0;4.3527,1.6184,0;6.5355,5.2656,0;5.5356,3.5335,0;8.5356,3.5337,0;
Duplicates	CHEMBL110327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110327.sdf