CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17730 (6586)

Formula C₁₅H₁₀O₁₀S

MW 382.3

InChIKey DNAYVNOVGHZZLH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP 2.5448

PSA 183.11

MR 88.2328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.11581

PM7_Total_Energy_ev -5106.13439

PM7_Electronic_Energy_ev -35913.28014

PM7_Dipole_Debye 6.49651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 329.16

PM7_COSMO_Volue_cubic_ang 364.65

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -5.5075

PM7_Electronigativity_ev 5.5075

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.910346300116024

OPENEYE_Name [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl] hydrogen sulfate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O)O

InChI 1/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/f/h21H

InChI_3D 1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)

AuxInfo 1/1/N:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,20,21,23,16,17,18,24,19,25,26/E:(21,22,23)/F:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,20,21,23,16,24,17,18,19,25,26/E:(22,23)/CRV:26.6/rA:36nCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;s8s13;s9;s10;s11;s12;;s15;d17d18s24s25;s1;s2;s3;s4;s5;s20;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;4.9893,-.8827,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;

Duplicates ChEBI17730

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17730.sdf

Formula	C₁₅H₁₀O₁₀S
MW	382.3
InChIKey	DNAYVNOVGHZZLH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	2.5448
PSA	183.11
MR	88.2328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.11581
PM7_Total_Energy_ev	-5106.13439
PM7_Electronic_Energy_ev	-35913.28014
PM7_Dipole_Debye	6.49651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	329.16
PM7_COSMO_Volue_cubic_ang	364.65
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-5.5075
PM7_Electronigativity_ev	5.5075
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.910346300116024
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl] hydrogen sulfate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OS(=O)(=O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O)O
InChI	1/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/f/h21H
InChI_3D	1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
AuxInfo	1/1/N:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,20,21,23,16,17,18,24,19,25,26/E:(21,22,23)/F:1,2,3,5,4,6,11,9,10,12,8,7,14,13,15,22,20,21,23,16,24,17,18,19,25,26/E:(22,23)/CRV:26.6/rA:36nCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;s8s13;s9;s10;s11;s12;;s15;d17d18s24s25;s1;s2;s3;s4;s5;s20;s21;s22;s23;s24;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9839,-2.8826,0;4.9893,-.8827,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5503,-3.1315,0;
Duplicates	ChEBI17730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17730.sdf