CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189733_s0 (103879)

Formula C₂₁H₁₈O₁₃S

MW 510.43

InChIKey HQYWZCFQCBVQJZ-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 -446.5016

PM7_Total_Energy_ev -6836.55669

PM7_Electronic_Energy_ev -53177.3585

PM7_Dipole_Debye 1.92783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 453.66

PM7_COSMO_Volue_cubic_ang 516.2

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 3.2241108910891088

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

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

Canonical_SMILES OC(=O)[C@@H]1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)OS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/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(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m1/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;;s11s21;s12;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;8.8046,-3.5754,0;9.1417,-2.634,0;9.7868,-1.8631,0;9.4409,-.9248,0;8.4564,-.7496,0;7.8112,-1.5204,0;2.5999,-1.5032,0;7.8207,-3.7542,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;8.1506,-2.4665,0;9.4513,-4.3381,0;11.2996,-.9833,0;9.4404,.8252,0;7.5902,-.2498,0;-3.2472,.871,0;6.9438,-2.0181,0;-1.5182,1.8762,0;-2.3827,1.3736,0;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;9.5755,-2.8826,0;10.1091,-2.2454,0;9.9331,-.8369,0;8.6277,-.2798,0;7.4901,-1.1371,0;9.2827,-4.8088,0;11.7334,-1.2319,0;9.8733,1.0753,0;7.59,.2502,0;-3.2457,.371,0;

Duplicates ChEBI189733_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189733_s0.sdf

Formula	C₂₁H₁₈O₁₃S
MW	510.43
InChIKey	HQYWZCFQCBVQJZ-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	-446.5016
PM7_Total_Energy_ev	-6836.55669
PM7_Electronic_Energy_ev	-53177.3585
PM7_Dipole_Debye	1.92783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	453.66
PM7_COSMO_Volue_cubic_ang	516.2
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	3.2241108910891088
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[4-(4-oxo-7-sulfooxy-chromen-3-yl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)OS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)OS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C21H18O13S/c22-15-12-6-5-11(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/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(34-35(28,29)30)7-14(12)31-8-13(15)9-1-3-10(4-2-9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m1/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;;s11s21;s12;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;8.8046,-3.5754,0;9.1417,-2.634,0;9.7868,-1.8631,0;9.4409,-.9248,0;8.4564,-.7496,0;7.8112,-1.5204,0;2.5999,-1.5032,0;7.8207,-3.7542,0;-1.8801,.509,0;-2.8853,2.2381,0;2.6052,1.5109,0;8.1506,-2.4665,0;9.4513,-4.3381,0;11.2996,-.9833,0;9.4404,.8252,0;7.5902,-.2498,0;-3.2472,.871,0;6.9438,-2.0181,0;-1.5182,1.8762,0;-2.3827,1.3736,0;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;9.5755,-2.8826,0;10.1091,-2.2454,0;9.9331,-.8369,0;8.6277,-.2798,0;7.4901,-1.1371,0;9.2827,-4.8088,0;11.7334,-1.2319,0;9.8733,1.0753,0;7.59,.2502,0;-3.2457,.371,0;
Duplicates	ChEBI189733_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189733_s0.sdf