CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29646_t0 (8750)

Formula C₁₅H₁₇NO₄S

MW 307.36

InChIKey LZTXIEWMBZRCDP-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.1514

PSA 108.77

MR 83.1977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.4257

PM7_Total_Energy_ev -3616.14388

PM7_Electronic_Energy_ev -22872.9166

PM7_Dipole_Debye 3.98428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 343.43

PM7_COSMO_Volue_cubic_ang 367.15

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 3.0978620399326435

OPENEYE_Name ~{S}-(2-acetamidoethyl) (~{E})-5-(4-hydroxyphenyl)-3-oxo-pent-4-enethioate

SMILES c1cc(ccc1C=CC(=O)CC(=O)SCCNC(=O)C)O

Canonical_SMILES O=C(CC(=O)SCCNC(=O)C)/C=C/c1ccc(cc1)O

InChI 1/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/b7-4+

AuxInfo 1/1/N:12,1,2,7,3,4,8,14,15,13,10,5,6,9,11,16,18,20,17,19,21/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s9s11;;s14;s10s14;d9;d10;d11;s6;s11s15;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;5.1962,-4,0;.866,-3.5,0;6.0622,-4.5,0;0,-3,0;3.4641,-4,0;2.5981,-3.5,0;4.3301,-4.5,0;-1.7321,-3,0;5.1962,-3,0;.866,-4.5,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;6.3122,-4.067,0;5.8122,-4.933,0;6.4952,-4.75,0;.25,-2.567,0;-.25,-3.433,0;3.7141,-3.567,0;3.2141,-4.433,0;2.3481,-3.933,0;2.8481,-3.067,0;4.3301,-5,0;-.433,3.2604,0;

Duplicates ChEBI29646_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t0.sdf

Formula	C₁₅H₁₇NO₄S
MW	307.36
InChIKey	LZTXIEWMBZRCDP-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.1514
PSA	108.77
MR	83.1977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.4257
PM7_Total_Energy_ev	-3616.14388
PM7_Electronic_Energy_ev	-22872.9166
PM7_Dipole_Debye	3.98428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	343.43
PM7_COSMO_Volue_cubic_ang	367.15
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	3.0978620399326435
OPENEYE_Name	~{S}-(2-acetamidoethyl) (~{E})-5-(4-hydroxyphenyl)-3-oxo-pent-4-enethioate
SMILES	c1cc(ccc1C=CC(=O)CC(=O)SCCNC(=O)C)O
Canonical_SMILES	O=C(CC(=O)SCCNC(=O)C)/C=C/c1ccc(cc1)O
InChI	1/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/b7-4+
AuxInfo	1/1/N:12,1,2,7,3,4,8,14,15,13,10,5,6,9,11,16,18,20,17,19,21/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s9s11;;s14;s10s14;d9;d10;d11;s6;s11s15;s1;s2;s3;s4;s7;s8;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;5.1962,-4,0;.866,-3.5,0;6.0622,-4.5,0;0,-3,0;3.4641,-4,0;2.5981,-3.5,0;4.3301,-4.5,0;-1.7321,-3,0;5.1962,-3,0;.866,-4.5,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;6.3122,-4.067,0;5.8122,-4.933,0;6.4952,-4.75,0;.25,-2.567,0;-.25,-3.433,0;3.7141,-3.567,0;3.2141,-4.433,0;2.3481,-3.933,0;2.8481,-3.067,0;4.3301,-5,0;-.433,3.2604,0;
Duplicates	ChEBI29646_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29646_t0.sdf