CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184710_s0 (99408)

Formula C₂₄H₂₆O₁₃

MW 522.46

InChIKey YFJFVYFDSGLIGK-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.25

logP 0.3955

PSA 190.67

MR 121.756

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.79607

PM7_Total_Energy_ev -7135.8647

PM7_Electronic_Energy_ev -67386.62741

PM7_Dipole_Debye 6.69352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 454.76

PM7_COSMO_Volue_cubic_ang 568.8

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.9119132872137405

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[2-[(2~{S})-5-hydroxy-7,8-dimethoxy-4-oxo-chroman-2-yl]-3-methoxy-phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(c(c1)OC)C2CC(=O)c3c(c(c(cc3O)OC)OC)O2)OC4C(C(C(C(O4)C(=O)O)O)O)O

Canonical_SMILES COc1cccc(c1[C@@H]1CC(=O)c2c(O1)c(OC)c(cc2O)OC)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C24H26O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-6,8,13,17-19,22,24,26-29H,7H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H26O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-6,8,13,17-19,22,24,26-29H,7H2,1-3H3,(H,30,31)/t13-,17-,18-,19-,22-,24+/m0/s1

AuxInfo 1/1/N:22,23,24,1,3,2,15,4,13,10,9,8,16,11,5,6,19,18,20,12,7,17,14,21,25,29,32,31,33,26,30,35,36,37,27,34,28/E:(30,31)/F:22,23,24,1,3,2,15,4,13,10,9,8,16,11,5,6,19,18,20,12,7,17,14,21,25,29,32,31,33,30,26,35,36,37,27,34,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d6;d3s6;d4s5;s4;s7d11;s5;;s13;s6s15;s14;s17;s18;s19;s20;;;;d13;d14;s7s16;s17s21;s10;s14;s18;s19;s20;s8s21;s9s22;s11s23;s12s24;s1;s2;s3;s4;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;/rC:4.7796,4.5255,0;5.4158,3.754,0;3.7887,4.3566,0;;1.736,-.0012,0;4.0803,2.6463,0;1.7374,1.0057,0;5.0712,2.8152,0;3.434,3.4161,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;6.9235,-.0552,0;3.4761,-.0036,0;3.4774,1.0034,0;7.5635,.7133,0;8.4341,1.2156,0;8.4315,2.2157,0;7.567,2.7184,0;6.6963,2.216,0;1.8098,4.0176,0;-2.3827,1.3736,0;.0014,3.0135,0;2.5998,-1.5032,0;5.9381,.1149,0;2.6052,1.5109,0;6.6902,1.2109,0;.8675,-1.4978,0;7.269,-.9936,0;10.157,1.5224,0;9.032,3.8594,0;6.9251,3.4852,0;5.7108,2.0465,0;2.4483,3.248,0;-1.5182,1.8762,0;.8676,2.5138,0;4.9539,4.9942,0;5.9087,3.8381,0;3.4706,4.7423,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.8855,.3308,0;8.6055,.7459,0;8.9239,2.1292,0;7.8892,3.1007,0;6.5264,2.6863,0;2.1946,4.3368,0;1.425,3.6984,0;1.4906,4.4024,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;1.3004,-1.748,0;6.949,-1.3778,0;10.4791,1.14,0;9.5245,3.9456,0;7.0967,3.9549,0;

Duplicates ChEBI184710_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184710_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184710_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184710_s0.sdf

Formula	C₂₄H₂₆O₁₃
MW	522.46
InChIKey	YFJFVYFDSGLIGK-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.25
logP	0.3955
PSA	190.67
MR	121.756
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.79607
PM7_Total_Energy_ev	-7135.8647
PM7_Electronic_Energy_ev	-67386.62741
PM7_Dipole_Debye	6.69352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	454.76
PM7_COSMO_Volue_cubic_ang	568.8
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.9119132872137405
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[2-[(2~{S})-5-hydroxy-7,8-dimethoxy-4-oxo-chroman-2-yl]-3-methoxy-phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(c(c1)OC)C2CC(=O)c3c(c(c(cc3O)OC)OC)O2)OC4C(C(C(C(O4)C(=O)O)O)O)O
Canonical_SMILES	COc1cccc(c1[C@@H]1CC(=O)c2c(O1)c(OC)c(cc2O)OC)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H26O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-6,8,13,17-19,22,24,26-29H,7H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H26O13/c1-32-11-5-4-6-12(36-24-19(29)17(27)18(28)22(37-24)23(30)31)16(11)13-7-9(25)15-10(26)8-14(33-2)20(34-3)21(15)35-13/h4-6,8,13,17-19,22,24,26-29H,7H2,1-3H3,(H,30,31)/t13-,17-,18-,19-,22-,24+/m0/s1
AuxInfo	1/1/N:22,23,24,1,3,2,15,4,13,10,9,8,16,11,5,6,19,18,20,12,7,17,14,21,25,29,32,31,33,26,30,35,36,37,27,34,28/E:(30,31)/F:22,23,24,1,3,2,15,4,13,10,9,8,16,11,5,6,19,18,20,12,7,17,14,21,25,29,32,31,33,30,26,35,36,37,27,34,28/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s2d6;d3s6;d4s5;s4;s7d11;s5;;s13;s6s15;s14;s17;s18;s19;s20;;;;d13;d14;s7s16;s17s21;s10;s14;s18;s19;s20;s8s21;s9s22;s11s23;s12s24;s1;s2;s3;s4;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;/rC:4.7796,4.5255,0;5.4158,3.754,0;3.7887,4.3566,0;;1.736,-.0012,0;4.0803,2.6463,0;1.7374,1.0057,0;5.0712,2.8152,0;3.434,3.4161,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;6.9235,-.0552,0;3.4761,-.0036,0;3.4774,1.0034,0;7.5635,.7133,0;8.4341,1.2156,0;8.4315,2.2157,0;7.567,2.7184,0;6.6963,2.216,0;1.8098,4.0176,0;-2.3827,1.3736,0;.0014,3.0135,0;2.5998,-1.5032,0;5.9381,.1149,0;2.6052,1.5109,0;6.6902,1.2109,0;.8675,-1.4978,0;7.269,-.9936,0;10.157,1.5224,0;9.032,3.8594,0;6.9251,3.4852,0;5.7108,2.0465,0;2.4483,3.248,0;-1.5182,1.8762,0;.8676,2.5138,0;4.9539,4.9942,0;5.9087,3.8381,0;3.4706,4.7423,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;7.8855,.3308,0;8.6055,.7459,0;8.9239,2.1292,0;7.8892,3.1007,0;6.5264,2.6863,0;2.1946,4.3368,0;1.425,3.6984,0;1.4906,4.4024,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;1.3004,-1.748,0;6.949,-1.3778,0;10.4791,1.14,0;9.5245,3.9456,0;7.0967,3.9549,0;
Duplicates	ChEBI184710_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184710_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184710_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184710_s0.sdf