CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180753 (96536)

Formula C₁₃H₂₃NS

MW 225.39

InChIKey HGRFDZGIRVFJRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.07

logP 4.6629

PSA 41.13

MR 70.661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.59031

PM7_Total_Energy_ev -2271.31831

PM7_Electronic_Energy_ev -15092.50065

PM7_Dipole_Debye 1.62153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 298.2

PM7_COSMO_Volue_cubic_ang 312.64

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.660838352706352

OPENEYE_Name 4,5-dimethyl-2-octyl-thiazole

SMILES c1(c(sc(n1)CCCCCCCC)C)C

Canonical_SMILES CCCCCCCCc1sc(c(n1)C)C

InChI 1/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3

InChI_3D 1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3

AuxInfo 1/0/N:6,4,5,8,10,12,13,11,9,7,1,2,3,14,15/rA:38nCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;s6;s7;s8;s9;s10;s11s12;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;8.9248,3.4139,0;2.2646,1.2597,0;7.9734,3.1062,0;3.216,1.5674,0;7.0219,2.7984,0;4.1675,1.8752,0;6.0704,2.4907,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;8.771,3.8897,0;9.0787,2.9382,0;9.4006,3.5678,0;2.1107,1.7354,0;2.4184,.7839,0;8.1272,2.6304,0;7.8195,3.5819,0;3.0622,2.0431,0;3.3699,1.0917,0;7.1758,2.3227,0;6.868,3.2742,0;4.0136,2.3509,0;4.3214,1.3994,0;6.2243,2.0149,0;5.9166,2.9664,0;4.9651,2.6587,0;5.2728,1.7072,0;

Duplicates ChEBI180753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180753.sdf

Formula	C₁₃H₂₃NS
MW	225.39
InChIKey	HGRFDZGIRVFJRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.07
logP	4.6629
PSA	41.13
MR	70.661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.59031
PM7_Total_Energy_ev	-2271.31831
PM7_Electronic_Energy_ev	-15092.50065
PM7_Dipole_Debye	1.62153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	298.2
PM7_COSMO_Volue_cubic_ang	312.64
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.660838352706352
OPENEYE_Name	4,5-dimethyl-2-octyl-thiazole
SMILES	c1(c(sc(n1)CCCCCCCC)C)C
Canonical_SMILES	CCCCCCCCc1sc(c(n1)C)C
InChI	1/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3
InChI_3D	1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h4-10H2,1-3H3
AuxInfo	1/0/N:6,4,5,8,10,12,13,11,9,7,1,2,3,14,15/rA:38nCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;s6;s7;s8;s9;s10;s11s12;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;8.9248,3.4139,0;2.2646,1.2597,0;7.9734,3.1062,0;3.216,1.5674,0;7.0219,2.7984,0;4.1675,1.8752,0;6.0704,2.4907,0;5.119,2.1829,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;8.771,3.8897,0;9.0787,2.9382,0;9.4006,3.5678,0;2.1107,1.7354,0;2.4184,.7839,0;8.1272,2.6304,0;7.8195,3.5819,0;3.0622,2.0431,0;3.3699,1.0917,0;7.1758,2.3227,0;6.868,3.2742,0;4.0136,2.3509,0;4.3214,1.3994,0;6.2243,2.0149,0;5.9166,2.9664,0;4.9651,2.6587,0;5.2728,1.7072,0;
Duplicates	ChEBI180753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180753.sdf