CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180805_s0 (96592)

Formula C₁₅H₁₆O₉S

MW 372.35

InChIKey OAKZQSRUXYQCBG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.2

logP 1.9175

PSA 173.13

MR 86.9836

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.51636

PM7_Total_Energy_ev -4893.04752

PM7_Electronic_Energy_ev -36250.36045

PM7_Dipole_Debye 5.06655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 322.72

PM7_COSMO_Volue_cubic_ang 386.75

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.0257631658049777

OPENEYE_Name [2-hydroxy-5-[(2~{R})-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulfate

SMILES c1cc(c(cc1CC(Cc2c(cc(cc2O)O)O)O)OS(=O)(=O)O)O

Canonical_SMILES O[C@@H](Cc1c(O)cc(cc1O)O)Cc1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C15H16O9S/c16-9(5-11-13(19)6-10(17)7-14(11)20)3-8-1-2-12(18)15(4-8)24-25(21,22)23/h1-2,4,6-7,9,16-20H,3,5H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C15H16O9S/c16-9(5-11-13(19)6-10(17)7-14(11)20)3-8-1-2-12(18)15(4-8)24-25(21,22)23/h1-2,4,6-7,9,16-20H,3,5H2,(H,21,22,23)/t9-/m1/s1

AuxInfo 1/1/N:1,2,13,3,14,4,5,6,15,10,7,8,11,12,9,22,19,18,20,21,16,17,23,24,25/E:(6,7)(13,14)(19,20)(21,22,23)/F:1,2,13,3,14,4,5,6,15,10,7,8,11,12,9,22,19,18,20,21,23,16,17,24,25/E:(6,7)(13,14)(19,20)(22,23)/CRV:25.6/rA:41cCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;s7;s13s14;;;s8;s10;s11;s12;s15;;s9;d16d17s23s24;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;6.0638,-1.5048,0;5.1985,-3.0088,0;.8675,.4975,0;4.3287,-1.5075,0;-.8675,1.5027,0;0,2.0104,0;6.0682,-2.5049,0;5.1985,-1.0036,0;4.3243,-2.5127,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;6.9357,-3.0023,0;5.1984,-.0036,0;3.459,-3.014,0;3.0994,.3603,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4965,-1.2542,0;5.2007,-3.5088,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-2.1673,1.7489,0;7.368,-2.751,0;4.7654,.2464,0;3.4598,-3.514,0;2.85,.7937,0;2.1651,4.5104,0;

Duplicates ChEBI180805_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180805_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180805_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180805_s0.sdf

Formula	C₁₅H₁₆O₉S
MW	372.35
InChIKey	OAKZQSRUXYQCBG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.2
logP	1.9175
PSA	173.13
MR	86.9836
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.51636
PM7_Total_Energy_ev	-4893.04752
PM7_Electronic_Energy_ev	-36250.36045
PM7_Dipole_Debye	5.06655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	322.72
PM7_COSMO_Volue_cubic_ang	386.75
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.0257631658049777
OPENEYE_Name	[2-hydroxy-5-[(2~{R})-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1CC(Cc2c(cc(cc2O)O)O)O)OS(=O)(=O)O)O
Canonical_SMILES	O[C@@H](Cc1c(O)cc(cc1O)O)Cc1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C15H16O9S/c16-9(5-11-13(19)6-10(17)7-14(11)20)3-8-1-2-12(18)15(4-8)24-25(21,22)23/h1-2,4,6-7,9,16-20H,3,5H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C15H16O9S/c16-9(5-11-13(19)6-10(17)7-14(11)20)3-8-1-2-12(18)15(4-8)24-25(21,22)23/h1-2,4,6-7,9,16-20H,3,5H2,(H,21,22,23)/t9-/m1/s1
AuxInfo	1/1/N:1,2,13,3,14,4,5,6,15,10,7,8,11,12,9,22,19,18,20,21,16,17,23,24,25/E:(6,7)(13,14)(19,20)(21,22,23)/F:1,2,13,3,14,4,5,6,15,10,7,8,11,12,9,22,19,18,20,21,23,16,17,24,25/E:(6,7)(13,14)(19,20)(22,23)/CRV:25.6/rA:41cCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;s7;s13s14;;;s8;s10;s11;s12;s15;;s9;d16d17s23s24;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;6.0638,-1.5048,0;5.1985,-3.0088,0;.8675,.4975,0;4.3287,-1.5075,0;-.8675,1.5027,0;0,2.0104,0;6.0682,-2.5049,0;5.1985,-1.0036,0;4.3243,-2.5127,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;6.9357,-3.0023,0;5.1984,-.0036,0;3.459,-3.014,0;3.0994,.3603,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4965,-1.2542,0;5.2007,-3.5088,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-2.1673,1.7489,0;7.368,-2.751,0;4.7654,.2464,0;3.4598,-3.514,0;2.85,.7937,0;2.1651,4.5104,0;
Duplicates	ChEBI180805_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180805_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180805_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180805_s0.sdf