CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186955 (101425)

Formula C₂₃H₂₆O₁₀

MW 462.45

InChIKey HTJQSWAVTHDBPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 0.589

PSA 144.14

MR 112.631

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.81316

PM7_Total_Energy_ev -6126.88298

PM7_Electronic_Energy_ev -55123.78036

PM7_Dipole_Debye 4.22068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 421.8

PM7_COSMO_Volue_cubic_ang 531.1

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.733436554233568

OPENEYE_Name (2~{S})-7,8-dimethoxy-2-phenyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)C[C@H](O3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3

InChI_3D 1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,14,6,23,8,13,15,10,11,19,7,17,16,18,12,9,20,30,24,28,27,29,32,33,25,31,26/E:(4,5)(6,7)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;d6s7;s6;s9d11;s7;s13;s8s14;;s16;s16;s17;s18;;;s19;d13;s9s15;s19s20;s16;s17;s18;s23;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;-2.3827,1.3736,0;.0014,3.0135,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2075,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;-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;1.9247,-4.5173,0;2.1066,-3.534,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI186955

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186955.sdf

Formula	C₂₃H₂₆O₁₀
MW	462.45
InChIKey	HTJQSWAVTHDBPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	0.589
PSA	144.14
MR	112.631
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.81316
PM7_Total_Energy_ev	-6126.88298
PM7_Electronic_Energy_ev	-55123.78036
PM7_Dipole_Debye	4.22068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	421.8
PM7_COSMO_Volue_cubic_ang	531.1
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.733436554233568
OPENEYE_Name	(2~{S})-7,8-dimethoxy-2-phenyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)C[C@H](O3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3
InChI_3D	1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,14,6,23,8,13,15,10,11,19,7,17,16,18,12,9,20,30,24,28,27,29,32,33,25,31,26/E:(4,5)(6,7)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;d6s7;s6;s9d11;s7;s13;s8s14;;s16;s16;s17;s18;;;s19;d13;s9s15;s19s20;s16;s17;s18;s23;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;-2.3827,1.3736,0;.0014,3.0135,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2075,0;.8675,-1.4978,0;-1.5182,1.8762,0;.8676,2.5138,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;-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;1.9247,-4.5173,0;2.1066,-3.534,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI186955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186955.sdf