CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7785 (3473)

Formula C₂₉H₃₆O₁₆

MW 640.59

InChIKey PZTVNHKDWVHORF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -1.9

logP -1.525

PSA 265.52

MR 149.585

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -610.99734

PM7_Total_Energy_ev -8771.3827

PM7_Electronic_Energy_ev -86955.57536

PM7_Dipole_Debye 7.03437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 587.31

PM7_COSMO_Volue_cubic_ang 719.6

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 3.4405232558139534

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCC(c3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3

InChI_3D 1S/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1

AuxInfo 1/0/N:26,1,13,2,3,4,14,5,6,27,28,22,7,8,9,10,11,12,29,23,15,18,16,20,17,19,21,24,25,41,33,34,35,36,42,30,39,37,40,38,45,31,32,43,44/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;;s8s28;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s17;s18;s20;s27;s29;s15s19;s21s24;s25s28;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:1.3103,11.2768,0;4.89,-.4417,0;.6716,12.0463,0;5.5242,-1.215,0;-.0217,10.1648,0;6.2285,.6624,0;.9687,10.3369,0;5.2372,.4961,0;-.3187,11.8742,0;6.5155,-1.0487,0;-.6704,10.9326,0;6.8728,-.1092,0;1.6107,9.5702,0;1.2677,8.6309,0;1.9097,7.8642,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;5.2829,4.7757,0;3.9622,2.037,0;4.5997,1.2666,0;2.8946,8.0368,0;0,2.0104,0;3.5622,4.0728,0;-.9574,12.6438,0;7.1496,-1.822,0;-1.6557,10.7614,0;7.859,.0562,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.2679,4.603,0;5.3702,1.9041,0;1.5667,6.9248,0;1.2132,2.441,0;3.3247,2.8075,0;1.8029,11.3624,0;4.3969,-.5244,0;.8445,12.5155,0;5.3486,-1.6831,0;-.1925,9.6949,0;6.4021,1.1313,0;2.1031,9.6565,0;.7752,8.5446,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.1966,4.2832,0;5.3693,5.2682,0;4.3475,2.3558,0;3.577,1.7183,0;4.2145,.9478,0;-.7838,13.1127,0;6.9733,-2.2899,0;-1.9761,11.1452,0;8.1772,-.3295,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.4393,4.1333,0;5.2867,2.397,0;

Duplicates ChEBI7785

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7785.sdf

Formula	C₂₉H₃₆O₁₆
MW	640.59
InChIKey	PZTVNHKDWVHORF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-1.9
logP	-1.525
PSA	265.52
MR	149.585
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-610.99734
PM7_Total_Energy_ev	-8771.3827
PM7_Electronic_Energy_ev	-86955.57536
PM7_Dipole_Debye	7.03437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	587.31
PM7_COSMO_Volue_cubic_ang	719.6
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	3.4405232558139534
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2CO)OCC(c3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3
InChI_3D	1S/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
AuxInfo	1/0/N:26,1,13,2,3,4,14,5,6,27,28,22,7,8,9,10,11,12,29,23,15,18,16,20,17,19,21,24,25,41,33,34,35,36,42,30,39,37,40,38,45,31,32,43,44/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;;s8s28;d15;s22s24;s23s25;s9;s10;s11;s12;s16;s17;s18;s20;s27;s29;s15s19;s21s24;s25s28;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:1.3103,11.2768,0;4.89,-.4417,0;.6716,12.0463,0;5.5242,-1.215,0;-.0217,10.1648,0;6.2285,.6624,0;.9687,10.3369,0;5.2372,.4961,0;-.3187,11.8742,0;6.5155,-1.0487,0;-.6704,10.9326,0;6.8728,-.1092,0;1.6107,9.5702,0;1.2677,8.6309,0;1.9097,7.8642,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;5.2829,4.7757,0;3.9622,2.037,0;4.5997,1.2666,0;2.8946,8.0368,0;0,2.0104,0;3.5622,4.0728,0;-.9574,12.6438,0;7.1496,-1.822,0;-1.6557,10.7614,0;7.859,.0562,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.8525,.6702,0;6.2679,4.603,0;5.3702,1.9041,0;1.5667,6.9248,0;1.2132,2.441,0;3.3247,2.8075,0;1.8029,11.3624,0;4.3969,-.5244,0;.8445,12.5155,0;5.3486,-1.6831,0;-.1925,9.6949,0;6.4021,1.1313,0;2.1031,9.6565,0;.7752,8.5446,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.1966,4.2832,0;5.3693,5.2682,0;4.3475,2.3558,0;3.577,1.7183,0;4.2145,.9478,0;-.7838,13.1127,0;6.9733,-2.2899,0;-1.9761,11.1452,0;8.1772,-.3295,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;2.1735,.2869,0;6.4393,4.1333,0;5.2867,2.397,0;
Duplicates	ChEBI7785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7785.sdf