CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182789_s0 (97758)

Formula C₂₄H₃₀O₁₀

MW 478.49

InChIKey QDWGYCCSJIYJAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.46

logP 0.3531

PSA 158.3

MR 118.675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.62325

PM7_Total_Energy_ev -6304.64478

PM7_Electronic_Energy_ev -54302.19095

PM7_Dipole_Debye 7.10965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 470.45

PM7_COSMO_Volue_cubic_ang 554.51

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.3790712085308057

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2-[4-[(2~{S},3~{R})-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(c3cc(cc(c3O2)O)CCCO)CO)OC)OC4C(C(C(CO4)O)O)O

Canonical_SMILES OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3

InChI_3D 1S/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3/t15-,17-,20-,21-,22+,24+/m0/s1

AuxInfo 1/0/N:20,23,21,1,2,24,3,5,4,22,13,8,6,7,14,12,16,10,11,17,18,15,9,19,32,31,27,28,29,30,34,26,33,25/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;;s7;s6s14;s13;s16;s17;s18;;s8;s14;s21;s23;s9s15;s13s19;s12;s16;s17;s18;s22;s24;s10s19;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s32;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;3.8212,2.155,0;0,1.0058,0;4.0289,1.1715,0;1.736,-.0012,0;;1.736,1.0058,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;8.294,4.2245,0;2.6938,-.3125,0;3.2858,.5023,0;9.081,3.5992,0;8.9307,2.6105,0;8.0015,2.2408,0;7.2146,2.8662,0;5.1026,4.4775,0;-.8653,-.5013,0;1.9819,-1.9112,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;7.3568,3.8612,0;.868,2.5138,0;10.7397,3.0415,0;9.2821,.8961,0;7.2535,1.5771,0;1.5751,-2.8247,0;-3.4612,-2.005,0;6.2649,3.1793,0;4.3586,3.8094,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;3.3455,2.3088,0;-.4337,1.2545,0;8.669,4.5553,0;8.0342,4.6518,0;3.1268,-.5625,0;3.6574,.1677,0;9.3198,4.0385,0;9.4306,2.6233,0;8.2638,1.8151,0;6.9771,2.4262,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;.435,2.7638,0;11.1147,3.3722,0;9.7565,.7381,0;7.3539,1.0873,0;1.869,-3.2292,0;-3.4605,-2.505,0;

Duplicates ChEBI182789_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182789_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182789_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182789_s0.sdf

Formula	C₂₄H₃₀O₁₀
MW	478.49
InChIKey	QDWGYCCSJIYJAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.46
logP	0.3531
PSA	158.3
MR	118.675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.62325
PM7_Total_Energy_ev	-6304.64478
PM7_Electronic_Energy_ev	-54302.19095
PM7_Dipole_Debye	7.10965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	470.45
PM7_COSMO_Volue_cubic_ang	554.51
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.3790712085308057
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2-[4-[(2~{S},3~{R})-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(c3cc(cc(c3O2)O)CCCO)CO)OC)OC4C(C(C(CO4)O)O)O
Canonical_SMILES	OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3
InChI_3D	1S/C24H30O10/c1-31-19-9-13(4-5-18(19)33-24-21(30)20(29)17(28)11-32-24)22-15(10-26)14-7-12(3-2-6-25)8-16(27)23(14)34-22/h4-5,7-9,15,17,20-22,24-30H,2-3,6,10-11H2,1H3/t15-,17-,20-,21-,22+,24+/m0/s1
AuxInfo	1/0/N:20,23,21,1,2,24,3,5,4,22,13,8,6,7,14,12,16,10,11,17,18,15,9,19,32,31,27,28,29,30,34,26,33,25/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s3d5;s7;s2;s4d10;s5d9;;s7;s6s14;s13;s16;s17;s18;;s8;s14;s21;s23;s9s15;s13s19;s12;s16;s17;s18;s22;s24;s10s19;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;s31;s32;/rC:4.9804,.8639,0;5.7265,1.5299,0;.868,-.4978,0;3.8212,2.155,0;0,1.0058,0;4.0289,1.1715,0;1.736,-.0012,0;;1.736,1.0058,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;8.294,4.2245,0;2.6938,-.3125,0;3.2858,.5023,0;9.081,3.5992,0;8.9307,2.6105,0;8.0015,2.2408,0;7.2146,2.8662,0;5.1026,4.4775,0;-.8653,-.5013,0;1.9819,-1.9112,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6938,1.3169,0;7.3568,3.8612,0;.868,2.5138,0;10.7397,3.0415,0;9.2821,.8961,0;7.2535,1.5771,0;1.5751,-2.8247,0;-3.4612,-2.005,0;6.2649,3.1793,0;4.3586,3.8094,0;5.0837,.3747,0;6.2016,1.374,0;.8677,-.9978,0;3.3455,2.3088,0;-.4337,1.2545,0;8.669,4.5553,0;8.0342,4.6518,0;3.1268,-.5625,0;3.6574,.1677,0;9.3198,4.0385,0;9.4306,2.6233,0;8.2638,1.8151,0;6.9771,2.4262,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.4387,-2.1146,0;1.5252,-1.7078,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;.435,2.7638,0;11.1147,3.3722,0;9.7565,.7381,0;7.3539,1.0873,0;1.869,-3.2292,0;-3.4605,-2.505,0;
Duplicates	ChEBI182789_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182789_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182789_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182789_s0.sdf