CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189124_s0 (103370)

Formula C₁₄H₁₆O₅S

MW 296.34

InChIKey XWFIAISCRPRDQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.2602

PSA 98.13

MR 75.368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.64735

PM7_Total_Energy_ev -3589.37059

PM7_Electronic_Energy_ev -24090.77636

PM7_Dipole_Debye 2.87794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 301.61

PM7_COSMO_Volue_cubic_ang 333.88

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.811588949207538

OPENEYE_Name methyl 2-[(3~{R})-6-hydroxy-5,7,8-trimethyl-2-oxo-1,4-benzoxathiin-3-yl]acetate

SMILES c1(c(c(c(c2c1OC(=O)C(S2)CC(=O)OC)C)O)C)C

Canonical_SMILES COC(=O)C[C@H]1Sc2c(OC1=O)c(C)c(c(c2C)O)C

InChI 1/C14H16O5S/c1-6-7(2)12-13(8(3)11(6)16)20-9(14(17)19-12)5-10(15)18-4/h9,16H,5H2,1-4H3

InChI_3D 1S/C14H16O5S/c1-6-7(2)12-13(8(3)11(6)16)20-9(14(17)19-12)5-10(15)18-4/h9,16H,5H2,1-4H3/t9-/m1/s1

AuxInfo 1/0/N:11,10,12,13,14,2,1,3,9,8,5,4,6,7,16,18,15,19,17,20/rA:36cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s1;s2;s3;;s8s9;d7;d8;s4s7;s5;s8s13;s6s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;3.4748,.0022,0;4.1577,2.8872,0;3.4735,1.0079,0;.8676,-1.4978,0;-.8653,-.5012,0;.8679,2.5135,0;2.5301,3.4797,0;3.8156,1.9476,0;4.3408,-.4979,0;5.1425,3.0608,0;2.6038,-.4989,0;-.8675,1.5032,0;3.5149,3.6533,0;2.6012,1.5124,0;3.966,.9214,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;2.4433,3.9722,0;2.6169,2.9873,0;2.0377,3.393,0;4.2854,1.7765,0;3.3458,2.1186,0;-1.2998,1.2519,0;

Duplicates ChEBI189124_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189124_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189124_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189124_s0.sdf

Formula	C₁₄H₁₆O₅S
MW	296.34
InChIKey	XWFIAISCRPRDQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.2602
PSA	98.13
MR	75.368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.64735
PM7_Total_Energy_ev	-3589.37059
PM7_Electronic_Energy_ev	-24090.77636
PM7_Dipole_Debye	2.87794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	301.61
PM7_COSMO_Volue_cubic_ang	333.88
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.811588949207538
OPENEYE_Name	methyl 2-[(3~{R})-6-hydroxy-5,7,8-trimethyl-2-oxo-1,4-benzoxathiin-3-yl]acetate
SMILES	c1(c(c(c(c2c1OC(=O)C(S2)CC(=O)OC)C)O)C)C
Canonical_SMILES	COC(=O)C[C@H]1Sc2c(OC1=O)c(C)c(c(c2C)O)C
InChI	1/C14H16O5S/c1-6-7(2)12-13(8(3)11(6)16)20-9(14(17)19-12)5-10(15)18-4/h9,16H,5H2,1-4H3
InChI_3D	1S/C14H16O5S/c1-6-7(2)12-13(8(3)11(6)16)20-9(14(17)19-12)5-10(15)18-4/h9,16H,5H2,1-4H3/t9-/m1/s1
AuxInfo	1/0/N:11,10,12,13,14,2,1,3,9,8,5,4,6,7,16,18,15,19,17,20/rA:36cCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s7;s1;s2;s3;;s8s9;d7;d8;s4s7;s5;s8s13;s6s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;0,1.0057,0;1.7358,1.0057,0;3.4748,.0022,0;4.1577,2.8872,0;3.4735,1.0079,0;.8676,-1.4978,0;-.8653,-.5012,0;.8679,2.5135,0;2.5301,3.4797,0;3.8156,1.9476,0;4.3408,-.4979,0;5.1425,3.0608,0;2.6038,-.4989,0;-.8675,1.5032,0;3.5149,3.6533,0;2.6012,1.5124,0;3.966,.9214,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;2.4433,3.9722,0;2.6169,2.9873,0;2.0377,3.393,0;4.2854,1.7765,0;3.3458,2.1186,0;-1.2998,1.2519,0;
Duplicates	ChEBI189124_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189124_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189124_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189124_s0.sdf