CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191681_p7 (105453)

Formula C₁₁H₁₄N₃S

MW 220.31

InChIKey KRDOFMHJLWKXIU-HNLISPEANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.3139

PSA 60.98

MR 71.9414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.21447

PM7_Total_Energy_ev -2267.75775

PM7_Electronic_Energy_ev -14758.65635

PM7_Dipole_Debye 16.01436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev -3.939

PM7_COSMO_Area_square_ang 239.64

PM7_COSMO_Volue_cubic_ang 261.87

PM7_Electron_Affinity_ev 3.939

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 6.875

PM7_Global_Hardness_ev 3.4375

PM7_Global_Softness_ev 0.2909090909090909

PM7_Chemical_Potential_ev -7.3765

PM7_Electronigativity_ev 7.3765

PM7_Back_Donation_Energy_ev -0.859375

PM7_Electrophilicity_ev 7.9145821454545455

OPENEYE_Name 3-piperazin-4-ium-1-yl-1,2-benzothiazole

SMILES c1ccc2c(c1)c(ns2)N3CC[NH2+]CC3

Canonical_SMILES C1[NH2+]CCN(C1)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/p+1/fC11H14N3S/h12H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,5,6,7,13,12,14,15/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NSHHHHHHHHHHHHHH/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;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;4.292,-2.4248,0;2.6421,-2.9608,0;3.9815,-1.4689,0;2.3316,-2.0049,0;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;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.0484,-3.4397,0;3.4356,-3.6387,0;

Duplicates ChEBI191681_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p7.sdf

Formula	C₁₁H₁₄N₃S
MW	220.31
InChIKey	KRDOFMHJLWKXIU-HNLISPEANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.3139
PSA	60.98
MR	71.9414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.21447
PM7_Total_Energy_ev	-2267.75775
PM7_Electronic_Energy_ev	-14758.65635
PM7_Dipole_Debye	16.01436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	-3.939
PM7_COSMO_Area_square_ang	239.64
PM7_COSMO_Volue_cubic_ang	261.87
PM7_Electron_Affinity_ev	3.939
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	6.875
PM7_Global_Hardness_ev	3.4375
PM7_Global_Softness_ev	0.2909090909090909
PM7_Chemical_Potential_ev	-7.3765
PM7_Electronigativity_ev	7.3765
PM7_Back_Donation_Energy_ev	-0.859375
PM7_Electrophilicity_ev	7.9145821454545455
OPENEYE_Name	3-piperazin-4-ium-1-yl-1,2-benzothiazole
SMILES	c1ccc2c(c1)c(ns2)N3CC[NH2+]CC3
Canonical_SMILES	C1[NH2+]CCN(C1)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/p+1/fC11H14N3S/h12H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,5,6,7,13,12,14,15/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCNN+NSHHHHHHHHHHHHHH/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;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;4.292,-2.4248,0;2.6421,-2.9608,0;3.9815,-1.4689,0;2.3316,-2.0049,0;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;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.0484,-3.4397,0;3.4356,-3.6387,0;
Duplicates	ChEBI191681_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191681_p7.sdf