CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177674 (93934)

Formula C₁₂H₂₁NS

MW 211.36

InChIKey JZJXNTRMKYXHRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 7

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 4.7

logP 4.2184

PSA 41.13

MR 65.695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.3736

PM7_Total_Energy_ev -2121.1281

PM7_Electronic_Energy_ev -13696.21104

PM7_Dipole_Debye 1.05499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 278.06

PM7_COSMO_Volue_cubic_ang 298.39

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.7224306492902026

OPENEYE_Name 4-ethyl-2-heptyl-thiazole

SMILES c1c(nc(s1)CCCCCCC)CC

Canonical_SMILES CCCCCCCc1scc(n1)CC

InChI 1/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3

InChI_3D 1S/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3

AuxInfo 1/0/N:5,4,8,6,10,12,11,9,7,1,2,3,13,14/rA:35nCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2s4;s3;s5;s7;s8;s9;s10s11;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.1777,-1.6165,0;7.9734,3.1062,0;-.5889,-.8082,0;2.2646,1.2597,0;7.0219,2.7984,0;3.216,1.5674,0;6.0704,2.4907,0;4.1675,1.8752,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;7.8195,3.5819,0;8.1272,2.6304,0;8.4491,3.2601,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;7.1758,2.3227,0;6.868,3.2742,0;3.0622,2.0431,0;3.3699,1.0917,0;6.2243,2.0149,0;5.9166,2.9664,0;4.0136,2.3509,0;4.3214,1.3994,0;5.2728,1.7072,0;4.9651,2.6587,0;

Duplicates ChEBI177674

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177674.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177674.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177674.sdf

Formula	C₁₂H₂₁NS
MW	211.36
InChIKey	JZJXNTRMKYXHRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	7
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	4.7
logP	4.2184
PSA	41.13
MR	65.695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.3736
PM7_Total_Energy_ev	-2121.1281
PM7_Electronic_Energy_ev	-13696.21104
PM7_Dipole_Debye	1.05499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	278.06
PM7_COSMO_Volue_cubic_ang	298.39
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.7224306492902026
OPENEYE_Name	4-ethyl-2-heptyl-thiazole
SMILES	c1c(nc(s1)CCCCCCC)CC
Canonical_SMILES	CCCCCCCc1scc(n1)CC
InChI	1/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3
InChI_3D	1S/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3
AuxInfo	1/0/N:5,4,8,6,10,12,11,9,7,1,2,3,13,14/rA:35nCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2s4;s3;s5;s7;s8;s9;s10s11;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.1777,-1.6165,0;7.9734,3.1062,0;-.5889,-.8082,0;2.2646,1.2597,0;7.0219,2.7984,0;3.216,1.5674,0;6.0704,2.4907,0;4.1675,1.8752,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;7.8195,3.5819,0;8.1272,2.6304,0;8.4491,3.2601,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;7.1758,2.3227,0;6.868,3.2742,0;3.0622,2.0431,0;3.3699,1.0917,0;6.2243,2.0149,0;5.9166,2.9664,0;4.0136,2.3509,0;4.3214,1.3994,0;5.2728,1.7072,0;4.9651,2.6587,0;
Duplicates	ChEBI177674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177674.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177674.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177674.sdf