CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190814_s0 (104698)

Formula C₂₇H₃₂O₁₆

MW 612.54

InChIKey JUXSLXYIQUQDGD-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.38

logP -2.5952

PSA 284.36

MR 139.374

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -651.73219

PM7_Total_Energy_ev -8472.87941

PM7_Electronic_Energy_ev -87720.94901

PM7_Dipole_Debye 7.47206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 500.55

PM7_COSMO_Volue_cubic_ang 656.76

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 2.9260166666666665

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-[3-oxo-3-[2,4,6-trihydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)c3c(cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CCc1cccc(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H32O16/c28-8-14-17(32)19(34)21(36)24(42-14)16-13(31)7-12(30)15(18(16)33)11(29)5-4-9-2-1-3-10(6-9)41-27-23(38)20(35)22(37)25(43-27)26(39)40/h1-3,6-7,14,17,19-25,27-28,30-38H,4-5,8H2,(H,39,40)/f/h39H

InChI_3D 1S/C27H32O16/c28-8-14-17(32)19(34)21(36)24(42-14)16-13(31)7-12(30)15(18(16)33)11(29)5-4-9-2-1-3-10(6-9)41-27-23(38)20(35)22(37)25(43-27)26(39)40/h1-3,6-7,14,17,19-25,27-28,30-38H,4-5,8H2,(H,39,40)/t14-,17-,19-,20+,21+,22-,23+,24-,25-,27+/m1/s1

AuxInfo 1/1/N:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,12,19,20,17,18,22,15,16,14,24,42,28,32,33,40,34,38,39,36,37,41,29,35,43,30,31/E:(39,40)/F:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,12,19,20,17,18,22,15,16,14,24,42,28,32,33,40,34,38,39,36,37,41,35,29,43,30,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;s6;;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s8;s13s25;s23;d13;d14;s15s23;s16s24;s10;s11;s12;s14;s17;s18;s19;s20;s21;s22;s27;s9s24;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-8.8498,-.764,0;-7.8636,-.5985,0;-9.1987,-1.7067,0;-7.5715,-2.3089,0;-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.2227,-1.3662,0;-8.5613,-2.4839,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;-9.352,-5.8073,0;-.8675,1.5027,0;-10.2113,-5.2959,0;-.8675,.4975,0;-11.1996,-5.1121,0;;-11.5301,-4.1683,0;.8675,.4975,0;-10.8824,-3.4063,0;.8675,1.5027,0;-9.8941,-3.5901,0;-6.2372,-1.1964,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;-8.4794,-5.3188,0;0,2.0104,0;-9.5536,-4.5358,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-9.3652,-6.8072,0;-1.4629,-1.1481,0;-12.9263,-5.3966,0;1.1236,-1.3417,0;-12.6437,-2.8183,0;2.5912,.7997,0;-10.5325,-2.4695,0;1.8182,4.0831,0;-8.9084,-3.4218,0;-9.1686,-.3788,0;-7.69,-.1296,0;-9.6918,-1.7894,0;-7.2511,-2.6927,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-10.3876,-5.7637,0;-1.36,.5838,0;-11.2047,-5.6121,0;-.321,-.3833,0;-11.9657,-4.4138,0;1.0376,.0273,0;-11.3135,-3.1531,0;1.3597,1.4149,0;-9.8905,-3.0901,0;-6.1523,-1.6891,0;-6.3221,-.7036,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-8.9356,-7.0629,0;-1.1407,-1.5305,0;-13.1026,-5.8645,0;.9521,-1.8113,0;-13.1369,-2.901,0;2.9122,.4164,0;-10.8507,-2.0838,0;1.4983,4.4674,0;

Duplicates ChEBI190814_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190814_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190814_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190814_s0.sdf

Formula	C₂₇H₃₂O₁₆
MW	612.54
InChIKey	JUXSLXYIQUQDGD-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.38
logP	-2.5952
PSA	284.36
MR	139.374
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-651.73219
PM7_Total_Energy_ev	-8472.87941
PM7_Electronic_Energy_ev	-87720.94901
PM7_Dipole_Debye	7.47206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	500.55
PM7_COSMO_Volue_cubic_ang	656.76
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	2.9260166666666665
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-[3-oxo-3-[2,4,6-trihydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]phenyl]propyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CCC(=O)c3c(cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CCc1cccc(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H32O16/c28-8-14-17(32)19(34)21(36)24(42-14)16-13(31)7-12(30)15(18(16)33)11(29)5-4-9-2-1-3-10(6-9)41-27-23(38)20(35)22(37)25(43-27)26(39)40/h1-3,6-7,14,17,19-25,27-28,30-38H,4-5,8H2,(H,39,40)/f/h39H
InChI_3D	1S/C27H32O16/c28-8-14-17(32)19(34)21(36)24(42-14)16-13(31)7-12(30)15(18(16)33)11(29)5-4-9-2-1-3-10(6-9)41-27-23(38)20(35)22(37)25(43-27)26(39)40/h1-3,6-7,14,17,19-25,27-28,30-38H,4-5,8H2,(H,39,40)/t14-,17-,19-,20+,21+,22-,23+,24-,25-,27+/m1/s1
AuxInfo	1/1/N:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,12,19,20,17,18,22,15,16,14,24,42,28,32,33,40,34,38,39,36,37,41,29,35,43,30,31/E:(39,40)/F:1,2,3,25,26,4,5,27,8,9,13,10,11,23,6,7,21,12,19,20,17,18,22,15,16,14,24,42,28,32,33,40,34,38,39,36,37,41,35,29,43,30,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;s6;;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s8;s13s25;s23;d13;d14;s15s23;s16s24;s10;s11;s12;s14;s17;s18;s19;s20;s21;s22;s27;s9s24;s1;s2;s3;s4;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-8.8498,-.764,0;-7.8636,-.5985,0;-9.1987,-1.7067,0;-7.5715,-2.3089,0;-4.2202,1.7905,0;-3.9205,.0815,0;-2.5903,1.1954,0;-7.2227,-1.3662,0;-8.5613,-2.4839,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;-4.2662,-.8568,0;-9.352,-5.8073,0;-.8675,1.5027,0;-10.2113,-5.2959,0;-.8675,.4975,0;-11.1996,-5.1121,0;;-11.5301,-4.1683,0;.8675,.4975,0;-10.8824,-3.4063,0;.8675,1.5027,0;-9.8941,-3.5901,0;-6.2372,-1.1964,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;-8.4794,-5.3188,0;0,2.0104,0;-9.5536,-4.5358,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;-9.3652,-6.8072,0;-1.4629,-1.1481,0;-12.9263,-5.3966,0;1.1236,-1.3417,0;-12.6437,-2.8183,0;2.5912,.7997,0;-10.5325,-2.4695,0;1.8182,4.0831,0;-8.9084,-3.4218,0;-9.1686,-.3788,0;-7.69,-.1296,0;-9.6918,-1.7894,0;-7.2511,-2.6927,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-10.3876,-5.7637,0;-1.36,.5838,0;-11.2047,-5.6121,0;-.321,-.3833,0;-11.9657,-4.4138,0;1.0376,.0273,0;-11.3135,-3.1531,0;1.3597,1.4149,0;-9.8905,-3.0901,0;-6.1523,-1.6891,0;-6.3221,-.7036,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;-8.9356,-7.0629,0;-1.1407,-1.5305,0;-13.1026,-5.8645,0;.9521,-1.8113,0;-13.1369,-2.901,0;2.9122,.4164,0;-10.8507,-2.0838,0;1.4983,4.4674,0;
Duplicates	ChEBI190814_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190814_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190814_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190814_s0.sdf