CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184006 (98742)

Formula C₂₄H₂₈O₁₃

MW 524.48

InChIKey GDCHGVOUTCXBSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.08

logP -1.3939

PSA 204.83

MR 120.724

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.32487

PM7_Total_Energy_ev -7163.25977

PM7_Electronic_Energy_ev -64403.02157

PM7_Dipole_Debye 3.05342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 495.01

PM7_COSMO_Volue_cubic_ang 586.26

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.865602548772813

OPENEYE_Name [(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCC2(COC(C2O)OC3C(C(C(OC3Oc4ccc(cc4)O)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(cc1)O

InChI 1/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2

InChI_3D 1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,23,24,14,9,10,11,12,19,16,15,17,18,13,20,21,22,34,28,29,31,30,32,25,33,36,26,35,27,37/E:(1,2)(3,4)(5,6)(7,8)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;s15;s15;;s16;s17;s18;s14s18;s19;s22;d13;s14s21;s19s20;s10;s11;s15;s16;s18;s22;s23;s12s20;s13s24;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;s34;/rC:10.3793,-.6714,0;9.6156,-2.2293,0;11.2818,-1.1139,0;10.5182,-2.6718,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;9.5507,-1.2314,0;11.3559,-2.1163,0;-1.1926,5.3312,0;.0936,3.786,0;8.6528,-.7913,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;-2.5903,1.1954,0;6.9247,-.9087,0;8.585,.2064,0;5.2413,1.4795,0;0,2.0104,0;12.2538,-2.5564,0;-1.8323,6.0997,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-3.5748,1.0198,0;1.2132,2.441,0;7.8226,-1.3488,0;2.5912,.7997,0;10.3446,-.1726,0;9.2001,-2.5075,0;11.6961,-.8339,0;10.5506,-3.1707,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1766,1.5824,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;12.6689,-2.2776,0;-1.6595,6.5689,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-3.7449,.5497,0;

Duplicates ChEBI184006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184006.sdf

Formula	C₂₄H₂₈O₁₃
MW	524.48
InChIKey	GDCHGVOUTCXBSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.08
logP	-1.3939
PSA	204.83
MR	120.724
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.32487
PM7_Total_Energy_ev	-7163.25977
PM7_Electronic_Energy_ev	-64403.02157
PM7_Dipole_Debye	3.05342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	495.01
PM7_COSMO_Volue_cubic_ang	586.26
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.865602548772813
OPENEYE_Name	[(3~{S},4~{R},5~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)tetrahydropyran-3-yl]oxy-3,4-dihydroxy-tetrahydrofuran-3-yl]methyl 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCC2(COC(C2O)OC3C(C(C(OC3Oc4ccc(cc4)O)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(cc1)O
InChI	1/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2
InChI_3D	1S/C24H28O13/c25-9-16-17(28)18(29)19(22(36-16)35-15-7-5-14(27)6-8-15)37-23-20(30)24(32,11-34-23)10-33-21(31)12-1-3-13(26)4-2-12/h1-8,16-20,22-23,25-30,32H,9-11H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,23,24,14,9,10,11,12,19,16,15,17,18,13,20,21,22,34,28,29,31,30,32,25,33,36,26,35,27,37/E:(1,2)(3,4)(5,6)(7,8)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;s15;s15;;s16;s17;s18;s14s18;s19;s22;d13;s14s21;s19s20;s10;s11;s15;s16;s18;s22;s23;s12s20;s13s24;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;s34;/rC:10.3793,-.6714,0;9.6156,-2.2293,0;11.2818,-1.1139,0;10.5182,-2.6718,0;-1.541,4.3938,0;-.2076,5.5038,0;-.8979,3.6212,0;.4355,4.7312,0;9.5507,-1.2314,0;11.3559,-2.1163,0;-1.1926,5.3312,0;.0936,3.786,0;8.6528,-.7913,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;-2.5903,1.1954,0;6.9247,-.9087,0;8.585,.2064,0;5.2413,1.4795,0;0,2.0104,0;12.2538,-2.5564,0;-1.8323,6.0997,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-3.5748,1.0198,0;1.2132,2.441,0;7.8226,-1.3488,0;2.5912,.7997,0;10.3446,-.1726,0;9.2001,-2.5075,0;11.6961,-.8339,0;10.5506,-3.1707,0;-2.0339,4.3096,0;-.0354,5.9732,0;-1.0722,3.1526,0;.928,4.8176,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.1766,1.5824,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.1448,-.4597,0;6.7046,-1.3576,0;12.6689,-2.2776,0;-1.6595,6.5689,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-3.7449,.5497,0;
Duplicates	ChEBI184006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184006.sdf