CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194948 (108136)

Formula C₁₃H₁₃NO₂S

MW 247.31

InChIKey QNJWFNICGDNCCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

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 2.45

logP 2.8083

PSA 64.49

MR 69.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.7413

PM7_Total_Energy_ev -2725.46367

PM7_Electronic_Energy_ev -16786.80899

PM7_Dipole_Debye 2.49136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 273.22

PM7_COSMO_Volue_cubic_ang 289.81

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.5036885294505207

OPENEYE_Name methyl 2-[(2-methyl-4-quinolyl)sulfanyl]acetate

SMILES c1ccc2c(c1)c(cc(n2)C)SCC(=O)OC

Canonical_SMILES COC(=O)CSc1cc(C)nc2c1cccc2

InChI 1/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3

InChI_3D 1S/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,5,13,9,6,7,8,10,14,15,16,17/rA:30nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s9;;s10;s7d9;d10;s10s12;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;4.3535,1.4968,0;5.1991,-1.0198,0;3.4615,-2.0101,0;2.6125,1.5125,0;4.3192,-3.5149,0;5.1936,-2.0198,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;4.6992,-1.017,0;5.6991,-1.0226,0;5.2019,-.5198,0;3.2091,-2.4417,0;3.714,-1.5785,0;

Duplicates ChEBI194948

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194948.sdf

Formula	C₁₃H₁₃NO₂S
MW	247.31
InChIKey	QNJWFNICGDNCCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
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	2.45
logP	2.8083
PSA	64.49
MR	69.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.7413
PM7_Total_Energy_ev	-2725.46367
PM7_Electronic_Energy_ev	-16786.80899
PM7_Dipole_Debye	2.49136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	273.22
PM7_COSMO_Volue_cubic_ang	289.81
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.5036885294505207
OPENEYE_Name	methyl 2-[(2-methyl-4-quinolyl)sulfanyl]acetate
SMILES	c1ccc2c(c1)c(cc(n2)C)SCC(=O)OC
Canonical_SMILES	COC(=O)CSc1cc(C)nc2c1cccc2
InChI	1/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3
InChI_3D	1S/C13H13NO2S/c1-9-7-12(17-8-13(15)16-2)10-5-3-4-6-11(10)14-9/h3-7H,8H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,13,9,6,7,8,10,14,15,16,17/rA:30nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s9;;s10;s7d9;d10;s10s12;s8s13;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;4.3535,1.4968,0;5.1991,-1.0198,0;3.4615,-2.0101,0;2.6125,1.5125,0;4.3192,-3.5149,0;5.1936,-2.0198,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;4.6992,-1.017,0;5.6991,-1.0226,0;5.2019,-.5198,0;3.2091,-2.4417,0;3.714,-1.5785,0;
Duplicates	ChEBI194948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194948.sdf