CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183477 (98291)

Formula C₁₅H₁₇NO₃S

MW 291.36

InChIKey VUCFIEJHQDKXBJ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.4403

PSA 98.66

MR 80.3878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.24918

PM7_Total_Energy_ev -3321.09932

PM7_Electronic_Energy_ev -22031.17592

PM7_Dipole_Debye 3.11038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 311.62

PM7_COSMO_Volue_cubic_ang 347.52

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 3.2520887643378518

OPENEYE_Name 2-[2-(4-~{tert}-butylphenyl)-4-hydroxy-thiazol-5-yl]acetic acid

SMILES c1cc(ccc1c2nc(c(s2)CC(=O)O)O)C(C)(C)C

Canonical_SMILES OC(=O)Cc1sc(nc1O)c1ccc(cc1)C(C)(C)C

InChI 1/C15H17NO3S/c1-15(2,3)10-6-4-9(5-7-10)14-16-13(19)11(20-14)8-12(17)18/h4-7,19H,8H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H17NO3S/c1-15(2,3)10-6-4-9(5-7-10)14-16-13(19)11(20-14)8-12(17)18/h4-7,19H,8H2,1-3H3,(H,17,18)

AuxInfo 1/1/N:11,12,13,1,2,3,4,14,5,6,7,10,8,9,15,16,17,19,18,20/E:(1,2,3)(4,5)(6,7)(17,18)/F:11,12,13,1,2,3,4,14,5,6,7,10,8,9,15,16,19,17,18,20/E:(1,2,3)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;;;;s7s10;s6s11s12s13;s8d9;d10;s8;s10;s7s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;-.3065,.9519,0;;1.3131,.9519,0;-2.2089,1.5692,0;5.4366,1.2347,0;4.8211,3.1376,0;6.0803,2.4939,0;-1.2577,1.2606,0;5.1289,2.1861,0;1.0014,0,0;-2.4171,2.5473,0;-.5889,-.8082,0;-2.9517,.8998,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;4.9609,1.0808,0;5.9123,1.3885,0;5.5905,.7589,0;5.2968,3.2915,0;4.3454,2.9837,0;4.6672,3.6133,0;6.2342,2.0181,0;5.9264,2.9696,0;6.5561,2.6477,0;-1.412,.785,0;-1.1034,1.7361,0;-.3861,-1.2653,0;-3.4273,1.0541,0;

Duplicates ChEBI183477

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183477.sdf

Formula	C₁₅H₁₇NO₃S
MW	291.36
InChIKey	VUCFIEJHQDKXBJ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.4403
PSA	98.66
MR	80.3878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.24918
PM7_Total_Energy_ev	-3321.09932
PM7_Electronic_Energy_ev	-22031.17592
PM7_Dipole_Debye	3.11038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	311.62
PM7_COSMO_Volue_cubic_ang	347.52
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	3.2520887643378518
OPENEYE_Name	2-[2-(4-~{tert}-butylphenyl)-4-hydroxy-thiazol-5-yl]acetic acid
SMILES	c1cc(ccc1c2nc(c(s2)CC(=O)O)O)C(C)(C)C
Canonical_SMILES	OC(=O)Cc1sc(nc1O)c1ccc(cc1)C(C)(C)C
InChI	1/C15H17NO3S/c1-15(2,3)10-6-4-9(5-7-10)14-16-13(19)11(20-14)8-12(17)18/h4-7,19H,8H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H17NO3S/c1-15(2,3)10-6-4-9(5-7-10)14-16-13(19)11(20-14)8-12(17)18/h4-7,19H,8H2,1-3H3,(H,17,18)
AuxInfo	1/1/N:11,12,13,1,2,3,4,14,5,6,7,10,8,9,15,16,17,19,18,20/E:(1,2,3)(4,5)(6,7)(17,18)/F:11,12,13,1,2,3,4,14,5,6,7,10,8,9,15,16,19,17,18,20/E:(1,2,3)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;;;;s7s10;s6s11s12s13;s8d9;d10;s8;s10;s7s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;-.3065,.9519,0;;1.3131,.9519,0;-2.2089,1.5692,0;5.4366,1.2347,0;4.8211,3.1376,0;6.0803,2.4939,0;-1.2577,1.2606,0;5.1289,2.1861,0;1.0014,0,0;-2.4171,2.5473,0;-.5889,-.8082,0;-2.9517,.8998,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;4.9609,1.0808,0;5.9123,1.3885,0;5.5905,.7589,0;5.2968,3.2915,0;4.3454,2.9837,0;4.6672,3.6133,0;6.2342,2.0181,0;5.9264,2.9696,0;6.5561,2.6477,0;-1.412,.785,0;-1.1034,1.7361,0;-.3861,-1.2653,0;-3.4273,1.0541,0;
Duplicates	ChEBI183477
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183477.sdf