CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191797_s0 (105550)

Formula C₂₇H₃₂O₁₆

MW 612.54

InChIKey LYZCSBKUDSHVOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.95

logP -3.222

PSA 265.52

MR 137.238

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.79799

PM7_Total_Energy_ev -8472.18769

PM7_Electronic_Energy_ev -83749.48012

PM7_Dipole_Debye 3.6828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 529.25

PM7_COSMO_Volue_cubic_ang 656.89

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.9265532495119992

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

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H]([C@@H](C3=O)O[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C27H32O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-33,35-38H,7-8H2

InChI_3D 1S/C27H32O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-33,35-38H,7-8H2/t14-,15+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,26,27,8,10,11,12,9,22,23,7,18,19,13,16,17,20,21,14,15,24,25,40,41,32,33,36,37,28,34,35,38,39,42,29,30,31,43/E:(1,2)(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8;s13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s9s14;s22s24;s23s25;s10;s12;s16;s17;s18;s19;s20;s21;s26;s27;s11s24;s15s25;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.3584,.3957,0;5.0111,-3.3939,0;-3.7096,1.332,0;5.8821,-2.9026,0;-2.3728,.226,0;4.1471,-2.8903,0;-3.0688,2.1065,0;5.8892,-1.8974,0;-1.732,1.0005,0;4.1542,-1.8851,0;-2.4882,3.7574,0;6.5058,-.2596,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.0253,-1.3836,0;4.8591,4.7683,0;.8675,-1.4978,0;-3.3479,-1.3543,0;3.8781,-4.7276,0;-5.2173,.4436,0;6.4658,-4.5523,0;-1.5038,-.2688,0;2.4256,-2.5759,0;-2.1564,4.7007,0;6.8581,.6763,0;-.8675,1.5031,0;3.8152,-.9444,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;-3.8501,.305,0;5.3294,-3.7795,0;-4.034,1.7125,0;6.3752,-2.8197,0;-2.5415,-.2447,0;3.9737,-3.3593,0;-3.504,2.3526,0;6.3808,-1.9887,0;-1.4088,.6191,0;3.6614,-1.9694,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9737,-.4358,0;6.0379,-.0834,0;4.5388,5.1521,0;1.3004,-1.748,0;-3.7794,-1.6068,0;4.0462,-5.1985,0;-5.6525,.6898,0;6.9574,-4.6436,0;-1.5008,-.7688,0;2.1019,-2.957,0;-2.4819,5.0802,0;7.3515,.7577,0;

Duplicates ChEBI191797_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191797_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191797_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191797_s0.sdf

Formula	C₂₇H₃₂O₁₆
MW	612.54
InChIKey	LYZCSBKUDSHVOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.95
logP	-3.222
PSA	265.52
MR	137.238
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.79799
PM7_Total_Energy_ev	-8472.18769
PM7_Electronic_Energy_ev	-83749.48012
PM7_Dipole_Debye	3.6828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	529.25
PM7_COSMO_Volue_cubic_ang	656.89
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.9265532495119992
OPENEYE_Name	(2~{S},3~{S})-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H]([C@@H](C3=O)O[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H32O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-33,35-38H,7-8H2
InChI_3D	1S/C27H32O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-33,35-38H,7-8H2/t14-,15+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,26,27,8,10,11,12,9,22,23,7,18,19,13,16,17,20,21,14,15,24,25,40,41,32,33,36,37,28,34,35,38,39,42,29,30,31,43/E:(1,2)(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8;s13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d13;s9s14;s22s24;s23s25;s10;s12;s16;s17;s18;s19;s20;s21;s26;s27;s11s24;s15s25;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.3584,.3957,0;5.0111,-3.3939,0;-3.7096,1.332,0;5.8821,-2.9026,0;-2.3728,.226,0;4.1471,-2.8903,0;-3.0688,2.1065,0;5.8892,-1.8974,0;-1.732,1.0005,0;4.1542,-1.8851,0;-2.4882,3.7574,0;6.5058,-.2596,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.0253,-1.3836,0;4.8591,4.7683,0;.8675,-1.4978,0;-3.3479,-1.3543,0;3.8781,-4.7276,0;-5.2173,.4436,0;6.4658,-4.5523,0;-1.5038,-.2688,0;2.4256,-2.5759,0;-2.1564,4.7007,0;6.8581,.6763,0;-.8675,1.5031,0;3.8152,-.9444,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;-3.8501,.305,0;5.3294,-3.7795,0;-4.034,1.7125,0;6.3752,-2.8197,0;-2.5415,-.2447,0;3.9737,-3.3593,0;-3.504,2.3526,0;6.3808,-1.9887,0;-1.4088,.6191,0;3.6614,-1.9694,0;-2.9599,3.9233,0;-2.0165,3.5915,0;6.9737,-.4358,0;6.0379,-.0834,0;4.5388,5.1521,0;1.3004,-1.748,0;-3.7794,-1.6068,0;4.0462,-5.1985,0;-5.6525,.6898,0;6.9574,-4.6436,0;-1.5008,-.7688,0;2.1019,-2.957,0;-2.4819,5.0802,0;7.3515,.7577,0;
Duplicates	ChEBI191797_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191797_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191797_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191797_s0.sdf