CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185564_s0 (100183)

Formula C₁₅H₁₂O₁₂S

MW 416.31

InChIKey LHZVAHDQQLMXHF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.04

logP 1.5054

PSA 219.66

MR 89.2603

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.79517

PM7_Total_Energy_ev -5723.75299

PM7_Electronic_Energy_ev -42574.45621

PM7_Dipole_Debye 9.73009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 342.13

PM7_COSMO_Volue_cubic_ang 395.08

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 3.288506992117976

OPENEYE_Name [(2~{S},3~{S})-5,6,7-trihydroxy-4-oxo-2-(2,3,4-trihydroxyphenyl)chroman-3-yl] hydrogen sulfate

SMILES c1cc(c(c(c1C2C(C(=O)c3c(cc(c(c3O)O)O)O2)OS(=O)(=O)O)O)O)O

Canonical_SMILES Oc1ccc(c(c1O)O)[C@@H]1Oc2cc(O)c(c(c2C(=O)[C@H]1OS(=O)(=O)O)O)O

InChI 1/C15H12O12S/c16-5-2-1-4(9(18)10(5)19)14-15(27-28(23,24)25)13(22)8-7(26-14)3-6(17)11(20)12(8)21/h1-3,14-21H,(H,23,24,25)/f/h23H

InChI_3D 1S/C15H12O12S/c16-5-2-1-4(9(18)10(5)19)14-15(27-28(23,24)25)13(22)8-7(26-14)3-6(17)11(20)12(8)21/h1-3,14-21H,(H,23,24,25)/t14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,5,7,8,6,4,10,11,12,9,13,14,15,20,21,23,24,25,22,16,17,18,26,19,27,28/E:(23,24,25)/F:1,2,3,5,7,8,6,4,10,11,12,9,13,14,15,20,21,23,24,25,22,16,26,17,18,19,27,28/E:(24,25)/CRV:28.6/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;s3;d4;d5;d7s10;d8s9;s4;s5;s13s14;d13;;;s6s14;s7;s8;s9;s10;s11;s12;;s15;d17d18s26s27;s1;s2;s3;s14;s15;s20;s21;s22;s23;s24;s25;s26;/rC:4.807,2.1146,0;5.1556,3.0519,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;0,1.0057,0;.868,-.4978,0;3.179,2.7149,0;3.5211,3.66,0;;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;4.8614,4.7618,0;-.8675,1.5031,0;.8675,-1.4978,0;2.194,2.5424,0;2.8815,4.4287,0;-.8653,-.5013,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;5.1268,1.7303,0;5.6485,3.136,0;.8678,2.0138,0;3.9696,.9156,0;3.9687,.0821,0;5.3544,4.8452,0;-1.2998,1.2518,0;1.3004,-1.748,0;1.873,2.9258,0;3.0544,4.8978,0;-.8646,-1.0013,0;5.2397,-3.6198,0;

Duplicates ChEBI185564_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185564_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185564_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185564_s0.sdf

Formula	C₁₅H₁₂O₁₂S
MW	416.31
InChIKey	LHZVAHDQQLMXHF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.04
logP	1.5054
PSA	219.66
MR	89.2603
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.79517
PM7_Total_Energy_ev	-5723.75299
PM7_Electronic_Energy_ev	-42574.45621
PM7_Dipole_Debye	9.73009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	342.13
PM7_COSMO_Volue_cubic_ang	395.08
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	3.288506992117976
OPENEYE_Name	[(2~{S},3~{S})-5,6,7-trihydroxy-4-oxo-2-(2,3,4-trihydroxyphenyl)chroman-3-yl] hydrogen sulfate
SMILES	c1cc(c(c(c1C2C(C(=O)c3c(cc(c(c3O)O)O)O2)OS(=O)(=O)O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1O)O)[C@@H]1Oc2cc(O)c(c(c2C(=O)[C@H]1OS(=O)(=O)O)O)O
InChI	1/C15H12O12S/c16-5-2-1-4(9(18)10(5)19)14-15(27-28(23,24)25)13(22)8-7(26-14)3-6(17)11(20)12(8)21/h1-3,14-21H,(H,23,24,25)/f/h23H
InChI_3D	1S/C15H12O12S/c16-5-2-1-4(9(18)10(5)19)14-15(27-28(23,24)25)13(22)8-7(26-14)3-6(17)11(20)12(8)21/h1-3,14-21H,(H,23,24,25)/t14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,5,7,8,6,4,10,11,12,9,13,14,15,20,21,23,24,25,22,16,17,18,26,19,27,28/E:(23,24,25)/F:1,2,3,5,7,8,6,4,10,11,12,9,13,14,15,20,21,23,24,25,22,16,26,17,18,19,27,28/E:(24,25)/CRV:28.6/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;s3;d4;d5;d7s10;d8s9;s4;s5;s13s14;d13;;;s6s14;s7;s8;s9;s10;s11;s12;;s15;d17d18s26s27;s1;s2;s3;s14;s15;s20;s21;s22;s23;s24;s25;s26;/rC:4.807,2.1146,0;5.1556,3.0519,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5127,3.8246,0;0,1.0057,0;.868,-.4978,0;3.179,2.7149,0;3.5211,3.66,0;;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;5.3493,-2.2516,0;3.4678,-2.9298,0;2.6052,1.5109,0;4.8614,4.7618,0;-.8675,1.5031,0;.8675,-1.4978,0;2.194,2.5424,0;2.8815,4.4287,0;-.8653,-.5013,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;5.1268,1.7303,0;5.6485,3.136,0;.8678,2.0138,0;3.9696,.9156,0;3.9687,.0821,0;5.3544,4.8452,0;-1.2998,1.2518,0;1.3004,-1.748,0;1.873,2.9258,0;3.0544,4.8978,0;-.8646,-1.0013,0;5.2397,-3.6198,0;
Duplicates	ChEBI185564_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185564_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185564_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185564_s0.sdf