CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189732 (103878)

Formula C₂₁H₁₈O₁₃S

MW 510.43

InChIKey GFHHFNZYJNKWPT-SKKVRFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.92

logP 0.9934

PSA 218.64

MR 114.896

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.59274

PM7_Total_Energy_ev -6836.60224

PM7_Electronic_Energy_ev -53445.7016

PM7_Dipole_Debye 5.30844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 453.03

PM7_COSMO_Volue_cubic_ang 517.59

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 3.1431290961788716

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/f/h26,28H

InChI_3D 1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,13,8,11,12,9,14,10,15,19,18,20,17,16,21,22,30,29,31,23,28,24,25,32,26,33,27,34,35/E:(1,2)(3,4)(26,27)(28,29,30)/F:1,2,4,5,6,3,7,13,8,11,12,9,14,10,15,19,18,20,17,16,21,22,30,29,31,28,23,32,24,25,26,33,27,34,35/E:(1,2)(3,4)(29,30)/CRV:35.6/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s17;s18;s19;s20;d15;d16;;;s10s13;s17s21;s16;s18;s19;s20;;s12s21;s11;d24d25s32s34;s1;s2;s3;s4;s5;s6;s7;s13;s17;s18;s19;s20;s21;s28;s29;s30;s31;s32;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5999,-1.5032,0;-1.7542,3.2342,0;7.962,-1.0298,0;8.9574,-2.7645,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;9.3271,-1.3995,0;-.8675,1.5031,0;7.5923,-2.3948,0;8.4597,-1.8971,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;9.3284,-.8995,0;

Duplicates ChEBI189732

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189732.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189732.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189732.sdf

Formula	C₂₁H₁₈O₁₃S
MW	510.43
InChIKey	GFHHFNZYJNKWPT-SKKVRFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.92
logP	0.9934
PSA	218.64
MR	114.896
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.59274
PM7_Total_Energy_ev	-6836.60224
PM7_Electronic_Energy_ev	-53445.7016
PM7_Dipole_Debye	5.30844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	453.03
PM7_COSMO_Volue_cubic_ang	517.59
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	3.1431290961788716
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/f/h26,28H
InChI_3D	1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,13,8,11,12,9,14,10,15,19,18,20,17,16,21,22,30,29,31,23,28,24,25,32,26,33,27,34,35/E:(1,2)(3,4)(26,27)(28,29,30)/F:1,2,4,5,6,3,7,13,8,11,12,9,14,10,15,19,18,20,17,16,21,22,30,29,31,28,23,32,24,25,26,33,27,34,35/E:(1,2)(3,4)(29,30)/CRV:35.6/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;s16;s17;s18;s19;s20;d15;d16;;;s10s13;s17s21;s16;s18;s19;s20;;s12s21;s11;d24d25s32s34;s1;s2;s3;s4;s5;s6;s7;s13;s17;s18;s19;s20;s21;s28;s29;s30;s31;s32;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.5999,-1.5032,0;-1.7542,3.2342,0;7.962,-1.0298,0;8.9574,-2.7645,0;2.6052,1.5109,0;-2.0768,1.9447,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;9.3271,-1.3995,0;-.8675,1.5031,0;7.5923,-2.3948,0;8.4597,-1.8971,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;9.3284,-.8995,0;
Duplicates	ChEBI189732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189732.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189732.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189732.sdf