CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185075_s0 (99739)

Formula C₂₀H₂₀O₁₇S

MW 564.43

InChIKey QMVRXTTXZIIDDZ-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 17

HB_Donor 9

HB_Acceptor 13

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.72

logP -0.7016

PSA 295.65

MR 117.349

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -630.09752

PM7_Total_Energy_ev -7921.94751

PM7_Electronic_Energy_ev -66841.67245

PM7_Dipole_Debye 5.52356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 482.89

PM7_COSMO_Volue_cubic_ang 561.42

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.3691984304932734

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2O)OC(=O)c3cc(c(c(c3)O)OS(=O)(=O)O)O)CO)O

Canonical_SMILES OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)OS(=O)(=O)O)[C@H]([C@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O

InChI 1/C20H20O17S/c21-5-12-14(27)17(35-18(29)6-1-8(22)13(26)9(23)2-6)15(28)20(34-12)36-19(30)7-3-10(24)16(11(25)4-7)37-38(31,32)33/h1-4,12,14-15,17,20-28H,5H2,(H,31,32,33)/f/h31H

InChI_3D 1S/C20H20O17S/c21-5-12-14(27)17(35-18(29)6-1-8(22)13(26)9(23)2-6)15(28)20(34-12)36-19(30)7-3-10(24)16(11(25)4-7)37-38(31,32)33/h1-4,12,14-15,17,20-28H,5H2,(H,31,32,33)/t12-,14-,15-,17-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,20,5,6,7,8,9,10,18,11,16,17,12,15,13,14,19,33,26,27,28,29,30,31,32,21,22,23,24,34,25,36,37,35,38/E:(1,2)(3,4)(8,9)(10,11)(22,23)(24,25)(31,32,33)/F:1,2,3,4,20,5,6,7,8,9,10,18,11,16,17,12,15,13,14,19,33,26,27,28,29,30,31,32,21,22,34,23,24,25,36,37,35,38/E:(1,2)(3,4)(8,9)(10,11)(22,23)(24,25)(32,33)/CRV:38.6/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;s16;s17;s18;d13;d14;;;s18s19;s7;s8;s9;s10;s11;s16;s17;s20;;s12;s13s15;s14s19;d23d24s34s35;s1;s2;s3;s4;s15;s16;s17;s18;s19;s20;s20;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;.2771,4.9147,0;1.9052,4.3149,0;1.4227,-3.0477,0;.9192,4.1479,0;1.7224,-4.7567,0;3.0526,-3.6428,0;.6247,5.8579,0;2.2527,5.2581,0;2.7135,-4.589,0;1.6142,6.0344,0;.7807,-2.281,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.2043,-2.4537,0;-.412,3.0398,0;.5516,7.1015,0;2.0887,8.3811,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;-.4989,7.1996,0;3.2387,5.4249,0;3.3555,-5.3557,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;.6804,8.5099,0;1.9599,6.9727,0;1.1236,-1.3417,0;1.2132,2.441,0;1.3201,7.7413,0;.5844,-4.0717,0;2.578,-2.4022,0;-.2155,4.8291,0;2.2245,3.9301,0;-.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;.884,-5.78,0;4.3592,-3.8496,0;-.9914,7.1132,0;3.4129,5.8936,0;3.184,-5.8253,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;.1876,8.425,0;

Duplicates ChEBI185075_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185075_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185075_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185075_s0.sdf

Formula	C₂₀H₂₀O₁₇S
MW	564.43
InChIKey	QMVRXTTXZIIDDZ-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	17
HB_Donor	9
HB_Acceptor	13
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.72
logP	-0.7016
PSA	295.65
MR	117.349
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-630.09752
PM7_Total_Energy_ev	-7921.94751
PM7_Electronic_Energy_ev	-66841.67245
PM7_Dipole_Debye	5.52356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	482.89
PM7_COSMO_Volue_cubic_ang	561.42
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.3691984304932734
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2O)OC(=O)c3cc(c(c(c3)O)OS(=O)(=O)O)O)CO)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)OS(=O)(=O)O)[C@H]([C@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI	1/C20H20O17S/c21-5-12-14(27)17(35-18(29)6-1-8(22)13(26)9(23)2-6)15(28)20(34-12)36-19(30)7-3-10(24)16(11(25)4-7)37-38(31,32)33/h1-4,12,14-15,17,20-28H,5H2,(H,31,32,33)/f/h31H
InChI_3D	1S/C20H20O17S/c21-5-12-14(27)17(35-18(29)6-1-8(22)13(26)9(23)2-6)15(28)20(34-12)36-19(30)7-3-10(24)16(11(25)4-7)37-38(31,32)33/h1-4,12,14-15,17,20-28H,5H2,(H,31,32,33)/t12-,14-,15-,17-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,20,5,6,7,8,9,10,18,11,16,17,12,15,13,14,19,33,26,27,28,29,30,31,32,21,22,23,24,34,25,36,37,35,38/E:(1,2)(3,4)(8,9)(10,11)(22,23)(24,25)(31,32,33)/F:1,2,3,4,20,5,6,7,8,9,10,18,11,16,17,12,15,13,14,19,33,26,27,28,29,30,31,32,21,22,34,23,24,25,36,37,35,38/E:(1,2)(3,4)(8,9)(10,11)(22,23)(24,25)(32,33)/CRV:38.6/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;s16;s17;s18;d13;d14;;;s18s19;s7;s8;s9;s10;s11;s16;s17;s20;;s12;s13s15;s14s19;d23d24s34s35;s1;s2;s3;s4;s15;s16;s17;s18;s19;s20;s20;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:1.077,-3.9861,0;2.4072,-2.8721,0;.2771,4.9147,0;1.9052,4.3149,0;1.4227,-3.0477,0;.9192,4.1479,0;1.7224,-4.7567,0;3.0526,-3.6428,0;.6247,5.8579,0;2.2527,5.2581,0;2.7135,-4.589,0;1.6142,6.0344,0;.7807,-2.281,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.2043,-2.4537,0;-.412,3.0398,0;.5516,7.1015,0;2.0887,8.3811,0;0,2.0104,0;1.3767,-5.6951,0;4.037,-3.4672,0;-.4989,7.1996,0;3.2387,5.4249,0;3.3555,-5.3557,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;.6804,8.5099,0;1.9599,6.9727,0;1.1236,-1.3417,0;1.2132,2.441,0;1.3201,7.7413,0;.5844,-4.0717,0;2.578,-2.4022,0;-.2155,4.8291,0;2.2245,3.9301,0;-.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;.884,-5.78,0;4.3592,-3.8496,0;-.9914,7.1132,0;3.4129,5.8936,0;3.184,-5.8253,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;.1876,8.425,0;
Duplicates	ChEBI185075_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185075_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185075_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185075_s0.sdf