CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184544_s0 (99245)

Formula C₁₅H₁₂O₉S

MW 368.31

InChIKey COILZORAIBGDNJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 2.3886

PSA 158.97

MR 83.1913

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.1347

PM7_Total_Energy_ev -4838.38689

PM7_Electronic_Energy_ev -34775.15271

PM7_Dipole_Debye 6.64153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 317.42

PM7_COSMO_Volue_cubic_ang 367.36

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.449

PM7_Electronigativity_ev 5.449

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 3.368686294531427

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

SMILES c1cc(cc(c1)O)C2C(C(=O)c3c(cc(cc3O)O)O2)OS(=O)(=O)O

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

InChI 1/C15H12O9S/c16-8-3-1-2-7(4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,14-18H,(H,20,21,22)/f/h20H

InChI_3D 1S/C15H12O9S/c16-8-3-1-2-7(4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,14-18H,(H,20,21,22)/t14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,8,10,11,12,9,7,13,14,15,20,21,22,16,17,18,23,19,24,25/E:(20,21,22)/F:1,2,3,4,6,5,8,10,11,12,9,7,13,14,15,20,21,22,16,23,17,18,19,24,25/E:(21,22)/CRV:25.6/rA:37cCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d3s4;s5d6;s6d7;s7;s8;s13s14;d13;;;s9s14;s10;s11;s12;;s15;d17d18s23s24;s1;s2;s3;s4;s5;s6;s14;s15;s20;s21;s22;s23;/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;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;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2397,-3.6198,0;

Duplicates ChEBI184544_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184544_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184544_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184544_s0.sdf

Formula	C₁₅H₁₂O₉S
MW	368.31
InChIKey	COILZORAIBGDNJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	2.3886
PSA	158.97
MR	83.1913
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.1347
PM7_Total_Energy_ev	-4838.38689
PM7_Electronic_Energy_ev	-34775.15271
PM7_Dipole_Debye	6.64153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	317.42
PM7_COSMO_Volue_cubic_ang	367.36
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.449
PM7_Electronigativity_ev	5.449
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	3.368686294531427
OPENEYE_Name	[(2~{S},3~{S})-5,7-dihydroxy-2-(3-hydroxyphenyl)-4-oxo-chroman-3-yl] hydrogen sulfate
SMILES	c1cc(cc(c1)O)C2C(C(=O)c3c(cc(cc3O)O)O2)OS(=O)(=O)O
Canonical_SMILES	Oc1cccc(c1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1OS(=O)(=O)O)O
InChI	1/C15H12O9S/c16-8-3-1-2-7(4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,14-18H,(H,20,21,22)/f/h20H
InChI_3D	1S/C15H12O9S/c16-8-3-1-2-7(4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,14-18H,(H,20,21,22)/t14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,8,10,11,12,9,7,13,14,15,20,21,22,16,17,18,23,19,24,25/E:(20,21,22)/F:1,2,3,4,6,5,8,10,11,12,9,7,13,14,15,20,21,22,16,23,17,18,19,24,25/E:(21,22)/CRV:25.6/rA:37cCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d3s4;s5d6;s6d7;s7;s8;s13s14;d13;;;s9s14;s10;s11;s12;;s15;d17d18s23s24;s1;s2;s3;s4;s5;s6;s14;s15;s20;s21;s22;s23;/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;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;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.2397,-3.6198,0;
Duplicates	ChEBI184544_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184544_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184544_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184544_s0.sdf