CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111995_p0 (13113)

Formula C₁₂H₁₅N₃OS

MW 249.33

InChIKey RWZMYQRUAAGRQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.1083

PSA 65.63

MR 77.4707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.7351

PM7_Total_Energy_ev -2705.62361

PM7_Electronic_Energy_ev -17861.59719

PM7_Dipole_Debye 3.46078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.906

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 266

PM7_COSMO_Volue_cubic_ang 290.99

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 7.906

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 2.345534861092471

OPENEYE_Name 6-methoxy-3-piperazin-1-yl-1,2-benzothiazole

SMILES c1cc(cc2c1c(ns2)N3CCNCC3)OC

Canonical_SMILES COc1ccc2c(c1)snc2N1CCNCC1

InChI 1/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3

InChI_3D 1S/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3

AuxInfo 1/0/N:12,2,1,8,9,10,11,3,5,4,6,7,14,13,15,16,17/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;d7;s8s9;s7s10s11;s5s12;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;2.6452,-2.9703,0;4.2951,-2.4343,0;2.3346,-2.0143,0;3.9845,-1.4783,0;-.8704,2.5033,0;3.2858,.5022,0;3.6239,-3.1755,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6938,1.3168,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.6286,-3.47,0;2.1501,-3.0403,0;4.7368,-2.2,0;4.6022,-2.8288,0;1.8936,-2.2499,0;2.0253,-1.6215,0;4.0039,-.9787,0;4.4798,-1.4097,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;3.7784,-3.6511,0;

Duplicates CHEMBL111995_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p0.sdf

Formula	C₁₂H₁₅N₃OS
MW	249.33
InChIKey	RWZMYQRUAAGRQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.1083
PSA	65.63
MR	77.4707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.7351
PM7_Total_Energy_ev	-2705.62361
PM7_Electronic_Energy_ev	-17861.59719
PM7_Dipole_Debye	3.46078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.906
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	266
PM7_COSMO_Volue_cubic_ang	290.99
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	7.906
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	2.345534861092471
OPENEYE_Name	6-methoxy-3-piperazin-1-yl-1,2-benzothiazole
SMILES	c1cc(cc2c1c(ns2)N3CCNCC3)OC
Canonical_SMILES	COc1ccc2c(c1)snc2N1CCNCC1
InChI	1/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
InChI_3D	1S/C12H15N3OS/c1-16-9-2-3-10-11(8-9)17-14-12(10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
AuxInfo	1/0/N:12,2,1,8,9,10,11,3,5,4,6,7,14,13,15,16,17/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8;s9;;d7;s8s9;s7s10s11;s5s12;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;2.6452,-2.9703,0;4.2951,-2.4343,0;2.3346,-2.0143,0;3.9845,-1.4783,0;-.8704,2.5033,0;3.2858,.5022,0;3.6239,-3.1755,0;3.0028,-1.2637,0;-.8675,1.5033,0;2.6938,1.3168,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.6286,-3.47,0;2.1501,-3.0403,0;4.7368,-2.2,0;4.6022,-2.8288,0;1.8936,-2.2499,0;2.0253,-1.6215,0;4.0039,-.9787,0;4.4798,-1.4097,0;-.3704,2.5047,0;-1.3704,2.5018,0;-.8718,3.0033,0;3.7784,-3.6511,0;
Duplicates	CHEMBL111995_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111995_p0.sdf