CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189734 (103880)

Formula C₂₁H₁₈O₁₄S

MW 526.42

InChIKey SQCSMLZKGFBVFL-CATZCVBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.46

logP 0.699

PSA 238.87

MR 116.919

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.14152

PM7_Total_Energy_ev -7132.17477

PM7_Electronic_Energy_ev -56162.65419

PM7_Dipole_Debye 2.08126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.269

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 459.6

PM7_COSMO_Volue_cubic_ang 520.27

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.269

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 3.295562101910828

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

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)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)c(O)cc(c3)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/f/h27,29H

InChI_3D 1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,19,18,20,17,16,21,28,22,31,30,32,23,29,24,25,33,26,34,27,35,36/E:(1,2)(3,4)(27,28)(29,30,31)/F:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,19,18,20,17,16,21,28,22,31,30,32,29,23,33,24,25,26,34,27,35,36/E:(1,2)(3,4)(30,31)/CRV:36.6/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;s16;s17;s18;s19;s20;d15;d16;;;s9s13;s17s21;s12;s16;s18;s19;s20;;s10s21;s11;d24d25s33s35;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s28;s29;s30;s31;s32;s33;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;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;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.8045,-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;2.5998,-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;.8675,-1.4978,0;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;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;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,-1.1372,0;1.3004,-1.748,0;9.2827,-4.8088,0;11.7334,-1.2319,0;9.8733,1.0753,0;7.59,.2502,0;-3.2457,.371,0;

Duplicates ChEBI189734

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189734.sdf

Formula	C₂₁H₁₈O₁₄S
MW	526.42
InChIKey	SQCSMLZKGFBVFL-CATZCVBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.46
logP	0.699
PSA	238.87
MR	116.919
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.14152
PM7_Total_Energy_ev	-7132.17477
PM7_Electronic_Energy_ev	-56162.65419
PM7_Dipole_Debye	2.08126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.269
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	459.6
PM7_COSMO_Volue_cubic_ang	520.27
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.269
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	3.295562101910828
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[4-(5-hydroxy-4-oxo-7-sulfooxy-chromen-3-yl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)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)c(O)cc(c3)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/f/h27,29H
InChI_3D	1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,19,18,20,17,16,21,28,22,31,30,32,23,29,24,25,33,26,34,27,35,36/E:(1,2)(3,4)(27,28)(29,30,31)/F:1,2,3,4,6,5,13,7,10,11,14,12,9,8,15,19,18,20,17,16,21,28,22,31,30,32,29,23,33,24,25,26,34,27,35,36/E:(1,2)(3,4)(30,31)/CRV:36.6/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;s16;s17;s18;s19;s20;d15;d16;;;s9s13;s17s21;s12;s16;s18;s19;s20;;s10s21;s11;d24d25s33s35;s1;s2;s3;s4;s5;s6;s13;s17;s18;s19;s20;s21;s28;s29;s30;s31;s32;s33;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;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;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;8.8045,-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;2.5998,-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;.8675,-1.4978,0;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;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;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,-1.1372,0;1.3004,-1.748,0;9.2827,-4.8088,0;11.7334,-1.2319,0;9.8733,1.0753,0;7.59,.2502,0;-3.2457,.371,0;
Duplicates	ChEBI189734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189734.sdf