CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188224 (102578)

Formula C₉H₁₅NS

MW 169.28

InChIKey VBXZROKMYYWPEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

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 2.9

logP 3.0481

PSA 41.13

MR 51.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.32361

PM7_Total_Energy_ev -1671.21542

PM7_Electronic_Energy_ev -9598.87328

PM7_Dipole_Debye 2.27345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 218.64

PM7_COSMO_Volue_cubic_ang 228.37

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.8317930363573005

OPENEYE_Name 4-butyl-5-ethyl-thiazole

SMILES c1nc(c(s1)CC)CCCC

Canonical_SMILES CCCCc1ncsc1CC

InChI 1/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3

InChI_3D 1S/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3

AuxInfo 1/0/N:5,4,8,7,9,6,1,2,3,10,11/rA:26nCCCCCCCCCNSHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3s4;s5;s6s8;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.2089,1.5692,0;-2.3554,-3.2329,0;-.5889,-.8082,0;-1.2577,1.2606,0;-1.7666,-2.4247,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.6499,-3.6371,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.785,0;-1.1034,1.7361,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-.7736,-1.9109,0;-1.5818,-1.322,0;

Duplicates ChEBI188224

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188224.sdf

Formula	C₉H₁₅NS
MW	169.28
InChIKey	VBXZROKMYYWPEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
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	2.9
logP	3.0481
PSA	41.13
MR	51.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.32361
PM7_Total_Energy_ev	-1671.21542
PM7_Electronic_Energy_ev	-9598.87328
PM7_Dipole_Debye	2.27345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	218.64
PM7_COSMO_Volue_cubic_ang	228.37
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.8317930363573005
OPENEYE_Name	4-butyl-5-ethyl-thiazole
SMILES	c1nc(c(s1)CC)CCCC
Canonical_SMILES	CCCCc1ncsc1CC
InChI	1/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3
InChI_3D	1S/C9H15NS/c1-3-5-6-8-9(4-2)11-7-10-8/h7H,3-6H2,1-2H3
AuxInfo	1/0/N:5,4,8,7,9,6,1,2,3,10,11/rA:26nCCCCCCCCCNSHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3s4;s5;s6s8;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.2089,1.5692,0;-2.3554,-3.2329,0;-.5889,-.8082,0;-1.2577,1.2606,0;-1.7666,-2.4247,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.6499,-3.6371,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.785,0;-1.1034,1.7361,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-.7736,-1.9109,0;-1.5818,-1.322,0;
Duplicates	ChEBI188224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188224.sdf