CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184937_s0 (99627)

Formula C₁₆H₁₅O₁₁S₂

MW 447.41

InChIKey DCRRXXMWVUQDOK-BVOWDWOTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.74

logP 2.8522

PSA 207.64

MR 98.1729

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.01656

PM7_Total_Energy_ev -5770.44542

PM7_Electronic_Energy_ev -43119.62435

PM7_Dipole_Debye 18.26866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.411

PM7_LUMO_Energy_ev 1.271

PM7_COSMO_Area_square_ang 386.48

PM7_COSMO_Volue_cubic_ang 440.15

PM7_Electron_Affinity_ev -1.271

PM7_Ionization_Energy_ev 4.411

PM7_Energy_Gap_ev 5.682

PM7_Global_Hardness_ev 2.841

PM7_Global_Softness_ev 0.3519887363604365

PM7_Chemical_Potential_ev -1.57

PM7_Electronigativity_ev 1.57

PM7_Back_Donation_Energy_ev -0.71025

PM7_Electrophilicity_ev 0.43380851812741994

OPENEYE_Name (2~{R},3~{S})-3,5-dihydroxy-7-[(~{R})-hydroxysulfinyl]-2-(4-methoxy-3-sulfooxy-phenyl)chroman-6-olate

SMILES c1cc(c(cc1C2C(Cc3c(cc(c(c3O)[O-])S(=O)O)O2)O)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1OS(=O)(=O)O)[C@H]1Oc2cc([S@](=O)O)c(c(c2C[C@@H]1O)O)O

InChI 1/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/p-1/fC16H15O11S2/h19h,20,22H/q-1

InChI_3D 1S/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/t9-,16+/m0/s1

AuxInfo 1/1/N:16,1,2,3,13,4,5,6,15,9,8,10,12,11,7,14,23,22,17,18,24,19,20,25,26,21,27,28,29/E:(20,21)(22,23,24)/F:16,1,2,3,13,4,5,6,15,9,8,10,12,11,7,14,23,22,17,24,18,25,19,20,26,21,27,28,29/E:(23,24)/CRV:29.6/rA:44cCCCCCCCCCCCCCCCCO-OOOOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;d6s7;s4d7;s6;s5;s13s14;;s7;;;;s8s14;s11;s15;;;s9s16;s10;s12d18s24;d19d20s25s27;s1;s2;s3;s4;s13;s13;s14;s15;s16;s16;s16;s22;s23;s24;s25;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.2092,5.5297,0;-.8653,-.5013,0;-1.732,1.0005,0;6.7614,1.9506,0;8.2951,3.2343,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2002,.2965,0;-.8705,2.5031,0;8.1701,1.8257,0;4.8533,4.7648,0;6.8864,3.3593,0;-.8675,1.5031,0;7.5282,2.5925,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;1.3004,-1.748,0;5.5207,-.0873,0;-1.3043,2.7518,0;7.9985,1.356,0;

Duplicates ChEBI184937_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184937_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184937_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184937_s0.sdf

Formula	C₁₆H₁₅O₁₁S₂
MW	447.41
InChIKey	DCRRXXMWVUQDOK-BVOWDWOTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.74
logP	2.8522
PSA	207.64
MR	98.1729
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.01656
PM7_Total_Energy_ev	-5770.44542
PM7_Electronic_Energy_ev	-43119.62435
PM7_Dipole_Debye	18.26866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.411
PM7_LUMO_Energy_ev	1.271
PM7_COSMO_Area_square_ang	386.48
PM7_COSMO_Volue_cubic_ang	440.15
PM7_Electron_Affinity_ev	-1.271
PM7_Ionization_Energy_ev	4.411
PM7_Energy_Gap_ev	5.682
PM7_Global_Hardness_ev	2.841
PM7_Global_Softness_ev	0.3519887363604365
PM7_Chemical_Potential_ev	-1.57
PM7_Electronigativity_ev	1.57
PM7_Back_Donation_Energy_ev	-0.71025
PM7_Electrophilicity_ev	0.43380851812741994
OPENEYE_Name	(2~{R},3~{S})-3,5-dihydroxy-7-[(~{R})-hydroxysulfinyl]-2-(4-methoxy-3-sulfooxy-phenyl)chroman-6-olate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(c(c3O)[O-])S(=O)O)O2)O)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1OS(=O)(=O)O)[C@H]1Oc2cc([S@](=O)O)c(c(c2C[C@@H]1O)O)O
InChI	1/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/p-1/fC16H15O11S2/h19h,20,22H/q-1
InChI_3D	1S/C16H16O11S2/c1-25-10-3-2-7(4-12(10)27-29(22,23)24)16-9(17)5-8-11(26-16)6-13(28(20)21)15(19)14(8)18/h2-4,6,9,16-19H,5H2,1H3,(H,20,21)(H,22,23,24)/t9-,16+/m0/s1
AuxInfo	1/1/N:16,1,2,3,13,4,5,6,15,9,8,10,12,11,7,14,23,22,17,18,24,19,20,25,26,21,27,28,29/E:(20,21)(22,23,24)/F:16,1,2,3,13,4,5,6,15,9,8,10,12,11,7,14,23,22,17,24,18,25,19,20,26,21,27,28,29/E:(23,24)/CRV:29.6/rA:44cCCCCCCCCCCCCCCCCO-OOOOOOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;d6s7;s4d7;s6;s5;s13s14;;s7;;;;s8s14;s11;s15;;;s9s16;s10;s12d18s24;d19d20s25s27;s1;s2;s3;s4;s13;s13;s14;s15;s16;s16;s16;s22;s23;s24;s25;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;4.2092,5.5297,0;-.8653,-.5013,0;-1.732,1.0005,0;6.7614,1.9506,0;8.2951,3.2343,0;2.6052,1.5109,0;.8675,-1.4978,0;5.2002,.2965,0;-.8705,2.5031,0;8.1701,1.8257,0;4.8533,4.7648,0;6.8864,3.3593,0;-.8675,1.5031,0;7.5282,2.5925,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;1.3004,-1.748,0;5.5207,-.0873,0;-1.3043,2.7518,0;7.9985,1.356,0;
Duplicates	ChEBI184937_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184937_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184937_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184937_s0.sdf