CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187477 (101901)

Formula C₇H₉NO₂S

MW 171.21

InChIKey MONFGMLYTMEKTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 5

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 0.64

logP 1.8029

PSA 67.43

MR 43.334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86363

PM7_Total_Energy_ev -1934.53462

PM7_Electronic_Energy_ev -9516.02718

PM7_Dipole_Debye 2.51952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 196.73

PM7_COSMO_Volue_cubic_ang 201.43

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.945257417709782

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

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

Canonical_SMILES O=COCCc1scnc1C

InChI 1/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3

InChI_3D 1S/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3

AuxInfo 1/0/N:5,6,7,1,4,2,3,8,9,10,11/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:;d2;;s2;s3;s6;d1s2;d4;s4s7;s1s3;s1;s4;s5;s5;s5;s6;s6;s7;s7;/rC:1.3131,.9519,0;;-.3065,.9519,0;-3.3683,2.8559,0;-.5889,-.8082,0;-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;-3.8439,3.0102,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;

Duplicates ChEBI187477

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187477.sdf

Formula	C₇H₉NO₂S
MW	171.21
InChIKey	MONFGMLYTMEKTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	5
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	0.64
logP	1.8029
PSA	67.43
MR	43.334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86363
PM7_Total_Energy_ev	-1934.53462
PM7_Electronic_Energy_ev	-9516.02718
PM7_Dipole_Debye	2.51952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	196.73
PM7_COSMO_Volue_cubic_ang	201.43
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.945257417709782
OPENEYE_Name	2-(4-methylthiazol-5-yl)ethyl formate
SMILES	c1nc(c(s1)CCOC=O)C
Canonical_SMILES	O=COCCc1scnc1C
InChI	1/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3
InChI_3D	1S/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3
AuxInfo	1/0/N:5,6,7,1,4,2,3,8,9,10,11/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:;d2;;s2;s3;s6;d1s2;d4;s4s7;s1s3;s1;s4;s5;s5;s5;s6;s6;s7;s7;/rC:1.3131,.9519,0;;-.3065,.9519,0;-3.3683,2.8559,0;-.5889,-.8082,0;-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;-3.8439,3.0102,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;
Duplicates	ChEBI187477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187477.sdf