CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179059 (95112)

Formula C₁₁H₁₃NS

MW 191.29

InChIKey TUCSLJFYSQXGEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.6389

PSA 41.13

MR 59.007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.4777

PM7_Total_Energy_ev -1889.58346

PM7_Electronic_Energy_ev -10958.64115

PM7_Dipole_Debye 1.46071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 233.34

PM7_COSMO_Volue_cubic_ang 236.68

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.9077174816625915

OPENEYE_Name 2-butyl-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)CCCC

Canonical_SMILES CCCCc1nc2c(s1)cccc2

InChI 1/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3

InChI_3D 1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3

AuxInfo 1/0/N:8,10,11,1,2,3,4,9,5,6,7,12,13/rA:26nCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;/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;7.2858,.5025,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;5.2858,1.0024,0;5.2858,.0024,0;

Duplicates ChEBI179059

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179059.sdf

Formula	C₁₁H₁₃NS
MW	191.29
InChIKey	TUCSLJFYSQXGEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.6389
PSA	41.13
MR	59.007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.4777
PM7_Total_Energy_ev	-1889.58346
PM7_Electronic_Energy_ev	-10958.64115
PM7_Dipole_Debye	1.46071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	233.34
PM7_COSMO_Volue_cubic_ang	236.68
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.9077174816625915
OPENEYE_Name	2-butyl-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)CCCC
Canonical_SMILES	CCCCc1nc2c(s1)cccc2
InChI	1/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
InChI_3D	1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3
AuxInfo	1/0/N:8,10,11,1,2,3,4,9,5,6,7,12,13/rA:26nCCCCCCCCCCCNSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9s10;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;/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;7.2858,.5025,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;2.6938,-.3125,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;5.2858,1.0024,0;5.2858,.0024,0;
Duplicates	ChEBI179059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179059.sdf