CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185440_s0 (100069)

Formula C₂₀H₁₈O₁₀S

MW 450.42

InChIKey NCGZPVXFXOXWJL-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 3.5591

PSA 172.11

MR 109.413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.89108

PM7_Total_Energy_ev -5829.12391

PM7_Electronic_Energy_ev -46014.78814

PM7_Dipole_Debye 2.15392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 404.47

PM7_COSMO_Volue_cubic_ang 463.9

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.2083147540983608

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

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4O)O)O)CC(C(O2)(C)C)OS(=O)(=O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc2c(c1)C[C@H](C(O2)(C)C)OS(=O)(=O)O

InChI 1/C20H18O10S/c1-20(2)15(30-31(25,26)27)6-10-5-9(3-4-13(10)29-20)19-18(24)17(23)16-12(22)7-11(21)8-14(16)28-19/h3-5,7-8,15,21-22,24H,6H2,1-2H3,(H,25,26,27)/f/h25H

InChI_3D 1S/C20H18O10S/c1-20(2)15(30-31(25,26)27)6-10-5-9(3-4-13(10)29-20)19-18(24)17(23)16-12(22)7-11(21)8-14(16)28-19/h3-5,7-8,15,21-22,24H,6H2,1-2H3,(H,25,26,27)/t15-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,16,5,4,6,8,11,12,9,10,17,7,14,15,13,18,26,27,21,28,22,23,29,24,25,30,31/E:(1,2)(25,26,27)/F:19,20,1,2,3,16,5,4,6,8,11,12,9,10,17,7,14,15,13,18,26,27,21,28,29,22,23,24,25,30,31/E:(1,2)(26,27)/CRV:31.6/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d4s7;s4d5;s5d7;s6;s7;d13s14;s8;s16;s17;s18;s18;d14;;;s10s13;s9s18;s11;s12;s15;;s17;d22d23s29s30;s1;s2;s3;s4;s5;s16;s16;s17;s19;s19;s19;s20;s20;s20;s26;s27;s28;s29;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;-3.4766,-.0007,0;-4.3389,-1.5178,0;;-2.6029,-1.5124,0;1.736,-.0012,0;1.7374,1.0057,0;-2.6053,-.5055,0;-4.3427,-.5121,0;-3.469,-2.0123,0;-.8653,-.5013,0;-1.7344,-2.0111,0;-.8628,-1.5082,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7334,-3.0111,0;5.3493,-2.2516,0;3.4678,-2.9298,0;-1.7394,.0029,0;2.6052,1.5109,0;-5.2121,-.018,0;-3.4657,-3.0123,0;.0038,-2.0073,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;-3.4787,.4993,0;-4.7706,-1.77,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-5.6434,-.2709,0;-3.0319,-3.2609,0;.0043,-2.5073,0;5.2397,-3.6198,0;

Duplicates ChEBI185440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185440_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185440_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185440_s0.sdf

Formula	C₂₀H₁₈O₁₀S
MW	450.42
InChIKey	NCGZPVXFXOXWJL-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	3.5591
PSA	172.11
MR	109.413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.89108
PM7_Total_Energy_ev	-5829.12391
PM7_Electronic_Energy_ev	-46014.78814
PM7_Dipole_Debye	2.15392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	404.47
PM7_COSMO_Volue_cubic_ang	463.9
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.2083147540983608
OPENEYE_Name	[(3~{R})-2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)chroman-3-yl] hydrogen sulfate
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4O)O)O)CC(C(O2)(C)C)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc2c(c1)C[C@H](C(O2)(C)C)OS(=O)(=O)O
InChI	1/C20H18O10S/c1-20(2)15(30-31(25,26)27)6-10-5-9(3-4-13(10)29-20)19-18(24)17(23)16-12(22)7-11(21)8-14(16)28-19/h3-5,7-8,15,21-22,24H,6H2,1-2H3,(H,25,26,27)/f/h25H
InChI_3D	1S/C20H18O10S/c1-20(2)15(30-31(25,26)27)6-10-5-9(3-4-13(10)29-20)19-18(24)17(23)16-12(22)7-11(21)8-14(16)28-19/h3-5,7-8,15,21-22,24H,6H2,1-2H3,(H,25,26,27)/t15-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,16,5,4,6,8,11,12,9,10,17,7,14,15,13,18,26,27,21,28,22,23,29,24,25,30,31/E:(1,2)(25,26,27)/F:19,20,1,2,3,16,5,4,6,8,11,12,9,10,17,7,14,15,13,18,26,27,21,28,29,22,23,24,25,30,31/E:(1,2)(26,27)/CRV:31.6/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d4s7;s4d5;s5d7;s6;s7;d13s14;s8;s16;s17;s18;s18;d14;;;s10s13;s9s18;s11;s12;s15;;s17;d22d23s29s30;s1;s2;s3;s4;s5;s16;s16;s17;s19;s19;s19;s20;s20;s20;s26;s27;s28;s29;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;-3.4766,-.0007,0;-4.3389,-1.5178,0;;-2.6029,-1.5124,0;1.736,-.0012,0;1.7374,1.0057,0;-2.6053,-.5055,0;-4.3427,-.5121,0;-3.469,-2.0123,0;-.8653,-.5013,0;-1.7344,-2.0111,0;-.8628,-1.5082,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.7334,-3.0111,0;5.3493,-2.2516,0;3.4678,-2.9298,0;-1.7394,.0029,0;2.6052,1.5109,0;-5.2121,-.018,0;-3.4657,-3.0123,0;.0038,-2.0073,0;4.7476,-3.5315,0;4.0695,-1.6499,0;4.4085,-2.5907,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;-3.4787,.4993,0;-4.7706,-1.77,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-5.6434,-.2709,0;-3.0319,-3.2609,0;.0043,-2.5073,0;5.2397,-3.6198,0;
Duplicates	ChEBI185440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185440_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185440_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185440_s0.sdf