CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184465_s0 (99178)

Formula C₂₀H₁₆O₁₀S

MW 448.4

InChIKey CLNWIXDYLZNXQD-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 -0.35

logP 3.6413

PSA 172.11

MR 109.731

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.06389

PM7_Total_Energy_ev -5801.21106

PM7_Electronic_Energy_ev -45767.0131

PM7_Dipole_Debye 3.43815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 401.76

PM7_COSMO_Volue_cubic_ang 461.67

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 3.269525768306564

OPENEYE_Name [(8~{R})-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-pyrano[2,3-h]chromen-8-yl]methyl hydrogen sulfate

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)COS(=O)(=O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c3C=C[C@](Oc3cc(c2c(=O)c1O)O)(C)COS(=O)(=O)O

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

AuxInfo 1/1/N:19,1,2,3,4,13,14,5,20,6,11,7,12,9,8,16,17,15,10,18,26,27,21,28,22,23,29,30,24,25,31/E:(2,3)(4,5)(25,26,27)/F:19,1,2,3,4,13,14,5,20,6,11,7,12,9,8,16,17,15,10,18,26,27,21,28,29,22,23,30,24,25,31/E:(2,3)(4,5)(26,27)/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;d7s8;s3d4;s5d8;s7;d13;s6;s8;d15s16;s14;s18;s18;d16;;;s10s15;s9s18;s11;s12;s17;;s20;d22d23s29s30;s1;s2;s3;s4;s5;s13;s14;s19;s19;s19;s20;s20;s26;s27;s28;s29;/rC:.4893,-2.6043,0;-1.0075,-1.727,0;-.019,-3.4715,0;-1.5158,-2.5942,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.0241,-3.4709,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;8.5513,-1.6838,0;7.2605,-3.2115,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5298,-4.3336,0;1.5231,2.6011,0;-1,.007,0;8.6698,-3.093,0;7.142,-1.8023,0;7.9059,-2.4477,0;.9893,-2.6068,0;-1.2541,-1.292,0;.2295,-3.9054,0;-2.0158,-2.5895,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;-1.2826,-4.7682,0;1.0231,2.6027,0;-1.247,.4417,0;9.1402,-2.9236,0;

Duplicates ChEBI184465_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184465_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184465_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184465_s0.sdf

Formula	C₂₀H₁₆O₁₀S
MW	448.4
InChIKey	CLNWIXDYLZNXQD-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	-0.35
logP	3.6413
PSA	172.11
MR	109.731
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.06389
PM7_Total_Energy_ev	-5801.21106
PM7_Electronic_Energy_ev	-45767.0131
PM7_Dipole_Debye	3.43815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	401.76
PM7_COSMO_Volue_cubic_ang	461.67
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	3.269525768306564
OPENEYE_Name	[(8~{R})-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-pyrano[2,3-h]chromen-8-yl]methyl hydrogen sulfate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)COS(=O)(=O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c3C=C[C@](Oc3cc(c2c(=O)c1O)O)(C)COS(=O)(=O)O
InChI	1/C20H16O10S/c1-20(9-28-31(25,26)27)7-6-12-14(30-20)8-13(22)15-16(23)17(24)18(29-19(12)15)10-2-4-11(21)5-3-10/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)7-6-12-14(30-20)8-13(22)15-16(23)17(24)18(29-19(12)15)10-2-4-11(21)5-3-10/h2-8,21-22,24H,9H2,1H3,(H,25,26,27)/t20-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,13,14,5,20,6,11,7,12,9,8,16,17,15,10,18,26,27,21,28,22,23,29,30,24,25,31/E:(2,3)(4,5)(25,26,27)/F:19,1,2,3,4,13,14,5,20,6,11,7,12,9,8,16,17,15,10,18,26,27,21,28,29,22,23,30,24,25,31/E:(2,3)(4,5)(26,27)/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;d7s8;s3d4;s5d8;s7;d13;s6;s8;d15s16;s14;s18;s18;d16;;;s10s15;s9s18;s11;s12;s17;;s20;d22d23s29s30;s1;s2;s3;s4;s5;s13;s14;s19;s19;s19;s20;s20;s26;s27;s28;s29;/rC:.4893,-2.6043,0;-1.0075,-1.727,0;-.019,-3.4715,0;-1.5158,-2.5942,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.0241,-3.4709,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;.0159,1.7355,0;8.5513,-1.6838,0;7.2605,-3.2115,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5298,-4.3336,0;1.5231,2.6011,0;-1,.007,0;8.6698,-3.093,0;7.142,-1.8023,0;7.9059,-2.4477,0;.9893,-2.6068,0;-1.2541,-1.292,0;.2295,-3.9054,0;-2.0158,-2.5895,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;-1.2826,-4.7682,0;1.0231,2.6027,0;-1.247,.4417,0;9.1402,-2.9236,0;
Duplicates	ChEBI184465_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184465_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184465_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184465_s0.sdf