CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185612_s0 (100224)

Formula C₂₀H₁₆O₁₀S

MW 448.4

InChIKey JBDBHJDDZFWFHR-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

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 -0.01

logP 3.6413

PSA 172.11

MR 109.731

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.60356

PM7_Total_Energy_ev -5801.52778

PM7_Electronic_Energy_ev -45173.28264

PM7_Dipole_Debye 6.47798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 403.66

PM7_COSMO_Volue_cubic_ang 463.55

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.0931158989598813

OPENEYE_Name [(2~{R})-8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-6-oxo-pyrano[3,2-g]chromen-2-yl]methyl hydrogen sulfate

SMILES c1cc(cc(c1c2cc(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)COS(=O)(=O)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc1c(c2O)C=C[C@](O1)(C)COS(=O)(=O)O

InChI 1/C20H16O10S/c1-20(9-28-31(25,26)27)5-4-12-16(30-20)8-17-18(19(12)24)14(23)7-15(29-17)11-3-2-10(21)6-13(11)22/h2-8,21-22,24H,9H2,1H3,(H,25,26,27)/f/h25H

InChI_3D 1S/C20H16O10S/c1-20(9-28-31(25,26)27)5-4-12-16(30-20)8-17-18(19(12)24)14(23)7-15(29-17)11-3-2-10(21)6-13(11)22/h2-8,21-22,24H,9H2,1H3,(H,25,26,27)/t20-/m1/s1

AuxInfo 1/1/N:19,2,1,13,15,4,14,3,20,10,5,6,11,17,16,8,9,7,12,18,26,27,21,28,22,23,29,30,24,25,31/E:(25,26,27)/F:19,2,1,13,15,4,14,3,20,10,5,6,11,17,16,8,9,7,12,18,26,27,21,28,29,22,23,30,24,25,31/E:(26,27)/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;;d13;s5d14;s7s14;s15;s18;s18;d17;;;s9s16;s8s18;s10;s11;s12;;s20;d22d23s29s30;s1;s2;s3;s4;s13;s14;s15;s19;s19;s19;s20;s20;s26;s27;s28;s29;/rC:-1.7351,-1.0029,0;-2.6004,-1.5041,0;2.6038,-1.5045,0;-1.7351,-3.0081,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6049,-2.5041,0;-.8609,-2.512,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;5.2158,-1.0053,0;5.8119,-2.6506,0;6.9394,-.7023,0;.8679,1.5078,0;8.736,.6288,0;9.0823,-1.341,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4724,-3.0015,0;.0043,-3.0133,0;2.5985,1.5067,0;9.8941,-.1829,0;7.9243,-.5292,0;8.9092,-.3561,0;-1.735,-.5029,0;-3.0331,-1.2534,0;2.6033,-2.0045,0;-1.7374,-3.508,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;6.8528,-.2099,0;7.0259,-1.1948,0;-3.4739,-3.5015,0;.4377,-2.764,0;2.1648,1.7555,0;10.0653,.2868,0;

Duplicates ChEBI185612_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185612_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185612_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185612_s0.sdf

Formula	C₂₀H₁₆O₁₀S
MW	448.4
InChIKey	JBDBHJDDZFWFHR-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
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	-0.01
logP	3.6413
PSA	172.11
MR	109.731
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.60356
PM7_Total_Energy_ev	-5801.52778
PM7_Electronic_Energy_ev	-45173.28264
PM7_Dipole_Debye	6.47798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	403.66
PM7_COSMO_Volue_cubic_ang	463.55
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.0931158989598813
OPENEYE_Name	[(2~{R})-8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-6-oxo-pyrano[3,2-g]chromen-2-yl]methyl hydrogen sulfate
SMILES	c1cc(cc(c1c2cc(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)COS(=O)(=O)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc1c(c2O)C=C[C@](O1)(C)COS(=O)(=O)O
InChI	1/C20H16O10S/c1-20(9-28-31(25,26)27)5-4-12-16(30-20)8-17-18(19(12)24)14(23)7-15(29-17)11-3-2-10(21)6-13(11)22/h2-8,21-22,24H,9H2,1H3,(H,25,26,27)/f/h25H
InChI_3D	1S/C20H16O10S/c1-20(9-28-31(25,26)27)5-4-12-16(30-20)8-17-18(19(12)24)14(23)7-15(29-17)11-3-2-10(21)6-13(11)22/h2-8,21-22,24H,9H2,1H3,(H,25,26,27)/t20-/m1/s1
AuxInfo	1/1/N:19,2,1,13,15,4,14,3,20,10,5,6,11,17,16,8,9,7,12,18,26,27,21,28,22,23,29,30,24,25,31/E:(25,26,27)/F:19,2,1,13,15,4,14,3,20,10,5,6,11,17,16,8,9,7,12,18,26,27,21,28,29,22,23,30,24,25,31/E:(26,27)/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;;d13;s5d14;s7s14;s15;s18;s18;d17;;;s9s16;s8s18;s10;s11;s12;;s20;d22d23s29s30;s1;s2;s3;s4;s13;s14;s15;s19;s19;s19;s20;s20;s26;s27;s28;s29;/rC:-1.7351,-1.0029,0;-2.6004,-1.5041,0;2.6038,-1.5045,0;-1.7351,-3.0081,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6049,-2.5041,0;-.8609,-2.512,0;2.6012,.5067,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;5.2158,-1.0053,0;5.8119,-2.6506,0;6.9394,-.7023,0;.8679,1.5078,0;8.736,.6288,0;9.0823,-1.341,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4724,-3.0015,0;.0043,-3.0133,0;2.5985,1.5067,0;9.8941,-.1829,0;7.9243,-.5292,0;8.9092,-.3561,0;-1.735,-.5029,0;-3.0331,-1.2534,0;2.6033,-2.0045,0;-1.7374,-3.508,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;6.8528,-.2099,0;7.0259,-1.1948,0;-3.4739,-3.5015,0;.4377,-2.764,0;2.1648,1.7555,0;10.0653,.2868,0;
Duplicates	ChEBI185612_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185612_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185612_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185612_s0.sdf