CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4536 (1809)

Formula C₂₃H₂₈O₁₀

MW 464.47

InChIKey ZNWIOJJMPZWSQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 0.6544

PSA 147.3

MR 114.232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.39704

PM7_Total_Energy_ev -6154.68141

PM7_Electronic_Energy_ev -53032.0248

PM7_Dipole_Debye 2.27246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 447.95

PM7_COSMO_Volue_cubic_ang 528.78

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.256478903334537

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-(3,4-dimethoxyphenyl)-7-hydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2CCc3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3

InChI_3D 1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1

AuxInfo 1/0/N:21,22,1,13,2,14,3,4,5,23,6,11,7,15,9,8,12,10,19,17,16,18,20,30,26,28,27,29,32,33,24,31,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;;s16;s16;s17;s18;;;s19;s8s15;s19s20;s11;s16;s17;s18;s23;s12s20;s9s21;s10s22;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s29;s30;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;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;4.2092,5.5297,0;6.4908,4.1693,0;2.0157,-4.0256,0;2.6052,1.5109,0;.6484,-2.7664,0;-.8675,1.5031,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;4.8533,4.7648,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;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;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;1.9247,-4.5173,0;2.1066,-3.534,0;-1.2998,1.2518,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI4536

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4536.sdf

Formula	C₂₃H₂₈O₁₀
MW	464.47
InChIKey	ZNWIOJJMPZWSQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	0.6544
PSA	147.3
MR	114.232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.39704
PM7_Total_Energy_ev	-6154.68141
PM7_Electronic_Energy_ev	-53032.0248
PM7_Dipole_Debye	2.27246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	447.95
PM7_COSMO_Volue_cubic_ang	528.78
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.256478903334537
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-2-(3,4-dimethoxyphenyl)-7-hydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2CCc3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)O)O2)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3
InChI_3D	1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1
AuxInfo	1/0/N:21,22,1,13,2,14,3,4,5,23,6,11,7,15,9,8,12,10,19,17,16,18,20,30,26,28,27,29,32,33,24,31,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;;s16;s16;s17;s18;;;s19;s8s15;s19s20;s11;s16;s17;s18;s23;s12s20;s9s21;s10s22;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s28;s29;s30;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;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;4.2092,5.5297,0;6.4908,4.1693,0;2.0157,-4.0256,0;2.6052,1.5109,0;.6484,-2.7664,0;-.8675,1.5031,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;4.8533,4.7648,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;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;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;1.9247,-4.5173,0;2.1066,-3.534,0;-1.2998,1.2518,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI4536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4536.sdf