CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180707_s0 (96495)

Formula C₂₀H₂₂O₁₁S

MW 470.45

InChIKey NSGOKDPIHZLAAL-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.62

logP 1.3548

PSA 191.59

MR 110.462

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.29189

PM7_Total_Energy_ev -6177.25075

PM7_Electronic_Energy_ev -54136.15619

PM7_Dipole_Debye 2.33109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 395.02

PM7_COSMO_Volue_cubic_ang 516.7

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.5554861476065347

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[3-hydroxy-5-[(~{Z})-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)OS(=O)(=O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=Cc3ccc(cc3)O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)OS(=O)(=O)O

InChI 1/C20H22O11S/c21-10-16-17(24)18(25)19(31-32(26,27)28)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/f/h26H

InChI_3D 1S/C20H22O11S/c21-10-16-17(24)18(25)19(31-32(26,27)28)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-/t16-,17-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,25,27,26,21,22,29,30,23,31,32/E:(3,4)(5,6)(26,27,28)/F:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,25,27,26,29,21,22,30,23,31,32/E:(3,4)(5,6)(27,28)/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s15;s16;s17;s18;;;s18s19;s10;s11;s15;s16;s20;;s12s19;s17;d21d22s29s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:-4.7876,5.598,0;-4.4955,3.8877,0;-5.7784,5.4288,0;-5.4863,3.7185,0;-1.1926,5.3312,0;-.8979,3.6212,0;.4355,4.7312,0;-4.1511,4.8266,0;-1.541,4.3938,0;-6.1328,4.4882,0;-.2076,5.5038,0;.0936,3.786,0;-3.1654,4.995,0;-2.5267,4.2255,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-7.1186,4.3198,0;.1368,6.4426,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;4.5612,1.1451,0;1.2132,2.441,0;2.5912,.7997,0;3.5762,.9724,0;-4.6134,6.0666,0;-4.1756,3.5035,0;-6.0966,5.8144,0;-5.6585,3.2491,0;-1.5125,5.7154,0;-1.0722,3.1526,0;.928,4.8176,0;-2.9919,5.4639,0;-2.7003,3.7565,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.4379,4.7046,0;.6294,6.5282,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;4.7326,1.6148,0;

Duplicates ChEBI180707_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180707_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180707_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180707_s0.sdf

Formula	C₂₀H₂₂O₁₁S
MW	470.45
InChIKey	NSGOKDPIHZLAAL-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.62
logP	1.3548
PSA	191.59
MR	110.462
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.29189
PM7_Total_Energy_ev	-6177.25075
PM7_Electronic_Energy_ev	-54136.15619
PM7_Dipole_Debye	2.33109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	395.02
PM7_COSMO_Volue_cubic_ang	516.7
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.5554861476065347
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-2-[3-hydroxy-5-[(~{Z})-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)OS(=O)(=O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=Cc3ccc(cc3)O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)OS(=O)(=O)O
InChI	1/C20H22O11S/c21-10-16-17(24)18(25)19(31-32(26,27)28)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/f/h26H
InChI_3D	1S/C20H22O11S/c21-10-16-17(24)18(25)19(31-32(26,27)28)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-/t16-,17-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,25,27,26,21,22,29,30,23,31,32/E:(3,4)(5,6)(26,27,28)/F:13,14,1,2,3,4,5,6,7,20,8,9,10,11,12,18,16,15,17,19,28,24,25,27,26,29,21,22,30,23,31,32/E:(3,4)(5,6)(27,28)/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;s15;s15;s16;s17;s18;;;s18s19;s10;s11;s15;s16;s20;;s12s19;s17;d21d22s29s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:-4.7876,5.598,0;-4.4955,3.8877,0;-5.7784,5.4288,0;-5.4863,3.7185,0;-1.1926,5.3312,0;-.8979,3.6212,0;.4355,4.7312,0;-4.1511,4.8266,0;-1.541,4.3938,0;-6.1328,4.4882,0;-.2076,5.5038,0;.0936,3.786,0;-3.1654,4.995,0;-2.5267,4.2255,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-7.1186,4.3198,0;.1368,6.4426,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;4.5612,1.1451,0;1.2132,2.441,0;2.5912,.7997,0;3.5762,.9724,0;-4.6134,6.0666,0;-4.1756,3.5035,0;-6.0966,5.8144,0;-5.6585,3.2491,0;-1.5125,5.7154,0;-1.0722,3.1526,0;.928,4.8176,0;-2.9919,5.4639,0;-2.7003,3.7565,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.4379,4.7046,0;.6294,6.5282,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;4.7326,1.6148,0;
Duplicates	ChEBI180707_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180707_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180707_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180707_s0.sdf