CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193487_s0 (106819)

Formula C₁₅H₁₂O₁₀S

MW 384.31

InChIKey OSBUAHNVWSMYPE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

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 -1.71

logP 2.0942

PSA 179.2

MR 85.2143

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.72172

PM7_Total_Energy_ev -5133.23529

PM7_Electronic_Energy_ev -37284.1804

PM7_Dipole_Debye 7.68559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 325.34

PM7_COSMO_Volue_cubic_ang 377.36

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.3807803646296533

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

SMILES c1cc(cc(c1)O)C2C(C(=O)c3c(cc(c(c3O)O)O)O2)OS(=O)(=O)O

Canonical_SMILES Oc1cccc(c1)[C@@H]1Oc2cc(O)c(c(c2C(=O)[C@H]1OS(=O)(=O)O)O)O

InChI 1/C15H12O10S/c16-7-3-1-2-6(4-7)14-15(25-26(21,22)23)13(20)10-9(24-14)5-8(17)11(18)12(10)19/h1-5,14-19H,(H,21,22,23)/f/h21H

InChI_3D 1S/C15H12O10S/c16-7-3-1-2-6(4-7)14-15(25-26(21,22)23)13(20)10-9(24-14)5-8(17)11(18)12(10)19/h1-5,14-19H,(H,21,22,23)/t14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,9,10,8,6,12,11,13,14,15,20,21,23,22,16,17,18,24,19,25,26/E:(21,22,23)/F:1,2,3,4,5,7,9,10,8,6,12,11,13,14,15,20,21,23,22,16,24,17,18,19,25,26/E:(22,23)/CRV:26.6/rA:38cCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s6;s7;s13s14;d13;;;s8s14;s9;s10;s11;s12;;s15;d17d18s24s25;s1;s2;s3;s4;s5;s14;s15;s20;s21;s22;s23;s24;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;;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;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.9687,.0821,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;5.2397,-3.6198,0;

Duplicates ChEBI193487_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193487_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193487_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193487_s0.sdf

Formula	C₁₅H₁₂O₁₀S
MW	384.31
InChIKey	OSBUAHNVWSMYPE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
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	-1.71
logP	2.0942
PSA	179.2
MR	85.2143
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.72172
PM7_Total_Energy_ev	-5133.23529
PM7_Electronic_Energy_ev	-37284.1804
PM7_Dipole_Debye	7.68559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	325.34
PM7_COSMO_Volue_cubic_ang	377.36
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.3807803646296533
OPENEYE_Name	[(2~{S},3~{S})-5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-chroman-3-yl] hydrogen sulfate
SMILES	c1cc(cc(c1)O)C2C(C(=O)c3c(cc(c(c3O)O)O)O2)OS(=O)(=O)O
Canonical_SMILES	Oc1cccc(c1)[C@@H]1Oc2cc(O)c(c(c2C(=O)[C@H]1OS(=O)(=O)O)O)O
InChI	1/C15H12O10S/c16-7-3-1-2-6(4-7)14-15(25-26(21,22)23)13(20)10-9(24-14)5-8(17)11(18)12(10)19/h1-5,14-19H,(H,21,22,23)/f/h21H
InChI_3D	1S/C15H12O10S/c16-7-3-1-2-6(4-7)14-15(25-26(21,22)23)13(20)10-9(24-14)5-8(17)11(18)12(10)19/h1-5,14-19H,(H,21,22,23)/t14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,9,10,8,6,12,11,13,14,15,20,21,23,22,16,17,18,24,19,25,26/E:(21,22,23)/F:1,2,3,4,5,7,9,10,8,6,12,11,13,14,15,20,21,23,22,16,24,17,18,19,25,26/E:(22,23)/CRV:26.6/rA:38cCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;s6;s7;s13s14;d13;;;s8s14;s9;s10;s11;s12;;s15;d17d18s24s25;s1;s2;s3;s4;s5;s14;s15;s20;s21;s22;s23;s24;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;;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;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;3.9687,.0821,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;5.2397,-3.6198,0;
Duplicates	ChEBI193487_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193487_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193487_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193487_s0.sdf