CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188549_s0 (102854)

Formula C₁₇H₂₂O₂S

MW 290.42

InChIKey RYYGJJBMRXSYDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.2487

PSA 51.6

MR 87.448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.07656

PM7_Total_Energy_ev -3151.29885

PM7_Electronic_Energy_ev -24116.63192

PM7_Dipole_Debye 3.29607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 318.74

PM7_COSMO_Volue_cubic_ang 384.84

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.268318741737772

OPENEYE_Name ethyl (2~{R})-2-allylsulfanyl-2-(o-tolyl)pent-4-enoate

SMILES c1ccc(c(c1)C)C(C(=O)OCC)(CC=C)SCC=C

Canonical_SMILES C=CC[C@@](c1ccccc1C)(C(=O)OCC)SCC=C

InChI 1/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3

InChI_3D 1S/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3/t17-/m1/s1

AuxInfo 1/0/N:7,8,13,12,9,10,16,1,2,3,4,14,15,5,6,11,17,18,19,20/rA:42cCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;;s5;;s9;s10;s13;s6s11s14;d11;s11s16;s15s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.2604,0;-3.5,2.8944,0;0,5.7604,0;-3,3.7604,0;1,3.7604,0;2.3856,2.3732,0;3.5,4.6264,0;0,4.7604,0;-2,3.7604,0;2.5,4.6264,0;0,3.7604,0;1.5,2.8944,0;1.5,4.6264,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.299,6.0104,0;.866,6.7604,0;-3.25,2.4614,0;-4,2.8944,0;-.433,6.0104,0;-3.25,4.1934,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.5,4.1264,0;3.5,5.1264,0;4,4.6264,0;-.5,4.7604,0;.5,4.7604,0;-2,3.2604,0;-2,4.2604,0;2.5,5.1264,0;2.5,4.1264,0;

Duplicates ChEBI188549_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188549_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188549_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188549_s0.sdf

Formula	C₁₇H₂₂O₂S
MW	290.42
InChIKey	RYYGJJBMRXSYDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.2487
PSA	51.6
MR	87.448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.07656
PM7_Total_Energy_ev	-3151.29885
PM7_Electronic_Energy_ev	-24116.63192
PM7_Dipole_Debye	3.29607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	318.74
PM7_COSMO_Volue_cubic_ang	384.84
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.268318741737772
OPENEYE_Name	ethyl (2~{R})-2-allylsulfanyl-2-(o-tolyl)pent-4-enoate
SMILES	c1ccc(c(c1)C)C(C(=O)OCC)(CC=C)SCC=C
Canonical_SMILES	C=CC[C@@](c1ccccc1C)(C(=O)OCC)SCC=C
InChI	1/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3
InChI_3D	1S/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3/t17-/m1/s1
AuxInfo	1/0/N:7,8,13,12,9,10,16,1,2,3,4,14,15,5,6,11,17,18,19,20/rA:42cCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;;s5;;s9;s10;s13;s6s11s14;d11;s11s16;s15s17;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.2604,0;-3.5,2.8944,0;0,5.7604,0;-3,3.7604,0;1,3.7604,0;2.3856,2.3732,0;3.5,4.6264,0;0,4.7604,0;-2,3.7604,0;2.5,4.6264,0;0,3.7604,0;1.5,2.8944,0;1.5,4.6264,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.299,6.0104,0;.866,6.7604,0;-3.25,2.4614,0;-4,2.8944,0;-.433,6.0104,0;-3.25,4.1934,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.5,4.1264,0;3.5,5.1264,0;4,4.6264,0;-.5,4.7604,0;.5,4.7604,0;-2,3.2604,0;-2,4.2604,0;2.5,5.1264,0;2.5,4.1264,0;
Duplicates	ChEBI188549_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188549_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188549_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188549_s0.sdf