CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191681_p0 (105452)

Formula C₁₁H₁₃N₃S

MW 219.3

InChIKey KRDOFMHJLWKXIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.0997

PSA 56.4

MR 70.9787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.38192

PM7_Total_Energy_ev -2260.67179

PM7_Electronic_Energy_ev -14457.37738

PM7_Dipole_Debye 3.95048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.912

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 236.98

PM7_COSMO_Volue_cubic_ang 258.25

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 7.912

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 2.4966427444794954

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

SMILES c1ccc2c(c1)c(ns2)N3CCNCC3

Canonical_SMILES N1CCN(CC1)c1nsc2c1cccc2

InChI 1/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChI_3D 1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

AuxInfo 1/0/N:1,2,3,4,8,9,10,11,5,6,7,13,12,14,15/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;d7;s8s9;s7s10s11;s6s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;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;3.2858,.5022,0;3.6239,-3.1755,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.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;3.7783,-3.6511,0;

Duplicates ChEBI191681_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p0.sdf

Formula	C₁₁H₁₃N₃S
MW	219.3
InChIKey	KRDOFMHJLWKXIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.0997
PSA	56.4
MR	70.9787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.38192
PM7_Total_Energy_ev	-2260.67179
PM7_Electronic_Energy_ev	-14457.37738
PM7_Dipole_Debye	3.95048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.912
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	236.98
PM7_COSMO_Volue_cubic_ang	258.25
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	7.912
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	2.4966427444794954
OPENEYE_Name	3-piperazin-1-yl-1,2-benzothiazole
SMILES	c1ccc2c(c1)c(ns2)N3CCNCC3
Canonical_SMILES	N1CCN(CC1)c1nsc2c1cccc2
InChI	1/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
InChI_3D	1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
AuxInfo	1/0/N:1,2,3,4,8,9,10,11,5,6,7,13,12,14,15/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCNNNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;d7;s8s9;s7s10s11;s6s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;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;3.2858,.5022,0;3.6239,-3.1755,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.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;3.7783,-3.6511,0;
Duplicates	ChEBI191681_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p0.sdf