CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179422 (95418)

Formula C₈H₁₁NO₂S

MW 185.24

InChIKey CRTCWNPLKVVXIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.5571

PSA 67.43

MR 47.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.66898

PM7_Total_Energy_ev -2084.82504

PM7_Electronic_Energy_ev -10988.98865

PM7_Dipole_Debye 2.73392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 215

PM7_COSMO_Volue_cubic_ang 222.53

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.905661682892907

OPENEYE_Name 2-(4-methylthiazol-5-yl)ethyl acetate

SMILES c1nc(c(s1)CCOC(=O)C)C

Canonical_SMILES CC(=O)OCCc1scnc1C

InChI 1/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

InChI_3D 1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:5,6,7,8,1,2,4,3,9,10,11,12/rA:23nCCCCCCCCNOOSHHHHHHHHHHH/rB:;d2;;s2;s4;s3;s7;d1s2;d4;s4s8;s1s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:1.3131,.9519,0;;-.3065,.9519,0;-3.3683,2.8559,0;-.5889,-.8082,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;-2.6254,3.5253,0;-3.16,1.8779,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.1652,3.6402,0;-4.4738,2.689,0;-4.7951,3.3189,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates ChEBI179422

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179422.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179422.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179422.sdf

Formula	C₈H₁₁NO₂S
MW	185.24
InChIKey	CRTCWNPLKVVXIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.5571
PSA	67.43
MR	47.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.66898
PM7_Total_Energy_ev	-2084.82504
PM7_Electronic_Energy_ev	-10988.98865
PM7_Dipole_Debye	2.73392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	215
PM7_COSMO_Volue_cubic_ang	222.53
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.905661682892907
OPENEYE_Name	2-(4-methylthiazol-5-yl)ethyl acetate
SMILES	c1nc(c(s1)CCOC(=O)C)C
Canonical_SMILES	CC(=O)OCCc1scnc1C
InChI	1/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
InChI_3D	1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:5,6,7,8,1,2,4,3,9,10,11,12/rA:23nCCCCCCCCNOOSHHHHHHHHHHH/rB:;d2;;s2;s4;s3;s7;d1s2;d4;s4s8;s1s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:1.3131,.9519,0;;-.3065,.9519,0;-3.3683,2.8559,0;-.5889,-.8082,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;-2.6254,3.5253,0;-3.16,1.8779,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-4.1652,3.6402,0;-4.4738,2.689,0;-4.7951,3.3189,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	ChEBI179422
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179422.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179422.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179422.sdf