CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193486_s0 (106818)

Formula C₂₄H₂₀O₁₂

MW 500.41

InChIKey AMRFVXGCSYKEKZ-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.88

logP 0.8882

PSA 182.19

MR 116.942

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.46583

PM7_Total_Energy_ev -6758.47228

PM7_Electronic_Energy_ev -59260.20027

PM7_Dipole_Debye 7.63148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 432.62

PM7_COSMO_Volue_cubic_ang 528.89

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -5.2665

PM7_Electronigativity_ev 5.2665

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 3.476127616242637

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[5-[3-(1,3-benzodioxol-5-yl)-3-oxo-propanoyl]benzofuran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc2c(cco2)c(c1C(=O)CC(=O)c3ccc4c(c3)OCO4)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](Oc2c(ccc3c2cco3)C(=O)CC(=O)c2ccc3c(c2)OCO3)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C24H20O12/c25-13(10-1-3-16-17(7-10)34-9-33-16)8-14(26)11-2-4-15-12(5-6-32-15)21(11)35-24-20(29)18(27)19(28)22(36-24)23(30)31/h1-7,18-20,22,24,27-29H,8-9H2,(H,30,31)/f/h30H

InChI_3D 1S/C24H20O12/c25-13(10-1-3-16-17(7-10)34-9-33-16)8-14(26)11-2-4-15-12(5-6-32-15)21(11)35-24-20(29)18(27)19(28)22(36-24)23(30)31/h1-7,18-20,22,24,27-29H,8-9H2,(H,30,31)/t18-,19+,20+,22+,24+/m1/s1

AuxInfo 1/1/N:2,1,4,3,5,7,6,24,18,9,10,8,15,16,11,12,13,21,20,22,14,19,17,23,25,26,34,33,35,27,32,28,29,30,36,31/E:(30,31)/F:2,1,4,3,5,7,6,24,18,9,10,8,15,16,11,12,13,21,20,22,14,19,17,23,25,26,34,33,35,32,27,28,29,30,36,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;;s17;s19;s20;s21;s22;s15s16;d15;d16;d17;s7s11;s12s18;s13s18;s19s23;s17;s20;s21;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s20;s21;s22;s23;s24;s24;s32;s33;s34;s35;/rC:0,1.0058,0;-1.7277,-4.0083,0;.868,1.5138,0;-2.5956,-4.5162,0;2.6938,-.3125,0;-2.5957,-2.5046,0;3.2858,.5023,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.736,1.0058,0;-3.4637,-4.0084,0;-3.4637,-3.0013,0;.868,-.4978,0;-.8624,-2.5012,0;-.8653,-.5013,0;2.0961,-6.5832,0;-5.0135,-3.5048,0;2.0867,-4.8332,0;3.0773,-5.0044,0;3.7152,-4.2343,0;3.3727,-3.2948,0;2.3822,-3.1236,0;-.8639,-1.5013,0;.0043,-3,0;-1.732,-.0025,0;1.2328,-7.0879,0;2.6938,1.3169,0;-4.4215,-4.3194,0;-4.4215,-2.69,0;1.7342,-3.892,0;2.9649,-7.0786,0;4.5975,-5.8713,0;5.2286,-3.3556,0;3.3702,-2.2948,0;.8671,-2.2478,0;-.4337,1.2545,0;-1.2939,-4.257,0;.868,2.0138,0;-2.5956,-5.0162,0;2.8483,-.788,0;-2.5955,-2.0046,0;3.7858,.5023,0;-5.385,-3.8395,0;-5.3851,-3.1703,0;1.595,-4.9237,0;2.9083,-5.475,0;4.0383,-4.6159,0;3.865,-3.2072,0;2.5525,-2.6535,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.9675,-7.5785,0;4.6001,-6.3713,0;5.6622,-3.6045,0;3.8026,-2.0437,0;

Duplicates ChEBI193486_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193486_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193486_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193486_s0.sdf

Formula	C₂₄H₂₀O₁₂
MW	500.41
InChIKey	AMRFVXGCSYKEKZ-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.88
logP	0.8882
PSA	182.19
MR	116.942
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.46583
PM7_Total_Energy_ev	-6758.47228
PM7_Electronic_Energy_ev	-59260.20027
PM7_Dipole_Debye	7.63148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	432.62
PM7_COSMO_Volue_cubic_ang	528.89
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-5.2665
PM7_Electronigativity_ev	5.2665
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	3.476127616242637
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[5-[3-(1,3-benzodioxol-5-yl)-3-oxo-propanoyl]benzofuran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cco2)c(c1C(=O)CC(=O)c3ccc4c(c3)OCO4)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](Oc2c(ccc3c2cco3)C(=O)CC(=O)c2ccc3c(c2)OCO3)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H20O12/c25-13(10-1-3-16-17(7-10)34-9-33-16)8-14(26)11-2-4-15-12(5-6-32-15)21(11)35-24-20(29)18(27)19(28)22(36-24)23(30)31/h1-7,18-20,22,24,27-29H,8-9H2,(H,30,31)/f/h30H
InChI_3D	1S/C24H20O12/c25-13(10-1-3-16-17(7-10)34-9-33-16)8-14(26)11-2-4-15-12(5-6-32-15)21(11)35-24-20(29)18(27)19(28)22(36-24)23(30)31/h1-7,18-20,22,24,27-29H,8-9H2,(H,30,31)/t18-,19+,20+,22+,24+/m1/s1
AuxInfo	1/1/N:2,1,4,3,5,7,6,24,18,9,10,8,15,16,11,12,13,21,20,22,14,19,17,23,25,26,34,33,35,27,32,28,29,30,36,31/E:(30,31)/F:2,1,4,3,5,7,6,24,18,9,10,8,15,16,11,12,13,21,20,22,14,19,17,23,25,26,34,33,35,32,27,28,29,30,36,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;s2d6;s1;s3d8;s4;s6d12;s8d10;s9;s10;;;s17;s19;s20;s21;s22;s15s16;d15;d16;d17;s7s11;s12s18;s13s18;s19s23;s17;s20;s21;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s20;s21;s22;s23;s24;s24;s32;s33;s34;s35;/rC:0,1.0058,0;-1.7277,-4.0083,0;.868,1.5138,0;-2.5956,-4.5162,0;2.6938,-.3125,0;-2.5957,-2.5046,0;3.2858,.5023,0;1.736,-.0012,0;-1.7277,-3.0025,0;;1.736,1.0058,0;-3.4637,-4.0084,0;-3.4637,-3.0013,0;.868,-.4978,0;-.8624,-2.5012,0;-.8653,-.5013,0;2.0961,-6.5832,0;-5.0135,-3.5048,0;2.0867,-4.8332,0;3.0773,-5.0044,0;3.7152,-4.2343,0;3.3727,-3.2948,0;2.3822,-3.1236,0;-.8639,-1.5013,0;.0043,-3,0;-1.732,-.0025,0;1.2328,-7.0879,0;2.6938,1.3169,0;-4.4215,-4.3194,0;-4.4215,-2.69,0;1.7342,-3.892,0;2.9649,-7.0786,0;4.5975,-5.8713,0;5.2286,-3.3556,0;3.3702,-2.2948,0;.8671,-2.2478,0;-.4337,1.2545,0;-1.2939,-4.257,0;.868,2.0138,0;-2.5956,-5.0162,0;2.8483,-.788,0;-2.5955,-2.0046,0;3.7858,.5023,0;-5.385,-3.8395,0;-5.3851,-3.1703,0;1.595,-4.9237,0;2.9083,-5.475,0;4.0383,-4.6159,0;3.865,-3.2072,0;2.5525,-2.6535,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.9675,-7.5785,0;4.6001,-6.3713,0;5.6622,-3.6045,0;3.8026,-2.0437,0;
Duplicates	ChEBI193486_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193486_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193486_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193486_s0.sdf