CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182935_s0 (97842)

Formula C₂₂H₃₀O₁₄

MW 518.47

InChIKey ZPEADZHVGOCGKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.6

logP -3.4171

PSA 225.06

MR 116.022

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.82915

PM7_Total_Energy_ev -7239.96049

PM7_Electronic_Energy_ev -64642.20638

PM7_Dipole_Debye 3.72779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 483.5

PM7_COSMO_Volue_cubic_ang 576.48

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.1356804020100504

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)OC)O

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

InChI 1/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3

InChI_3D 1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14+,16-,17+,18-,19-,20-,21+,22+/m0/s1

AuxInfo 1/0/N:19,1,7,2,8,3,20,21,22,4,5,6,15,16,9,11,12,10,13,14,17,18,31,32,33,26,23,28,29,27,30,34,24,35,25,36/rA:66cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;;s10;s12;s11;s12;s13;s14;;s15;s16;s18;d9;s15s17;s16s18;s5;s10;s11;s12;s13;s20;s21;s22;s6s19;s9s14;s17s18;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:6.207,7.4081,0;6.3538,8.3973,0;4.4899,7.658,0;5.279,7.0353,0;5.5647,9.02,0;4.6288,8.6535,0;5.1365,6.0455,0;4.2081,5.6741,0;4.0655,4.6843,0;;-.8675,.4975,0;1.7112,5.7015,0;.8675,.4975,0;2.3512,4.9311,0;-.8675,1.5027,0;.7832,5.3292,0;.8675,1.5027,0;1.8182,4.0831,0;3.9877,10.2626,0;-1.4725,3.1448,0;-.2027,5.1618,0;3.3886,3.3109,0;4.8514,4.0659,0;0,2.0104,0;.8446,4.3307,0;5.7116,10.0092,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5426,6.2573,0;2.5912,.7997,0;-1.8182,4.0831,0;-1.1886,4.9945,0;4.286,2.8696,0;3.8437,9.273,0;3.1371,4.3128,0;1.4725,3.1448,0;6.5995,7.0984,0;6.8186,8.5817,0;4.026,7.4716,0;5.5295,5.7364,0;3.8151,5.9832,0;-.321,-.3833,0;-1.36,.5838,0;1.4779,6.1438,0;1.0376,.0273,0;2.7,5.2894,0;-1.3597,1.4149,0;.6475,5.8104,0;1.3597,1.4149,0;4.4825,10.1906,0;3.4929,10.3345,0;4.0597,10.7574,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.2863,5.6548,0;-.119,4.6689,0;3.1679,2.8622,0;3.6092,3.7595,0;6.1766,10.1929,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.5098,6.7562,0;2.9122,.4164,0;-2.311,4.168,0;-1.5075,5.3796,0;4.3192,2.3707,0;

Duplicates ChEBI182935_s0;ChEBI189459

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182935_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182935_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182935_s0.sdf

Formula	C₂₂H₃₀O₁₄
MW	518.47
InChIKey	ZPEADZHVGOCGKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.6
logP	-3.4171
PSA	225.06
MR	116.022
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.82915
PM7_Total_Energy_ev	-7239.96049
PM7_Electronic_Energy_ev	-64642.20638
PM7_Dipole_Debye	3.72779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	483.5
PM7_COSMO_Volue_cubic_ang	576.48
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.1356804020100504
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3
InChI_3D	1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14+,16-,17+,18-,19-,20-,21+,22+/m0/s1
AuxInfo	1/0/N:19,1,7,2,8,3,20,21,22,4,5,6,15,16,9,11,12,10,13,14,17,18,31,32,33,26,23,28,29,27,30,34,24,35,25,36/rA:66cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;;s10;s12;s11;s12;s13;s14;;s15;s16;s18;d9;s15s17;s16s18;s5;s10;s11;s12;s13;s20;s21;s22;s6s19;s9s14;s17s18;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:6.207,7.4081,0;6.3538,8.3973,0;4.4899,7.658,0;5.279,7.0353,0;5.5647,9.02,0;4.6288,8.6535,0;5.1365,6.0455,0;4.2081,5.6741,0;4.0655,4.6843,0;;-.8675,.4975,0;1.7112,5.7015,0;.8675,.4975,0;2.3512,4.9311,0;-.8675,1.5027,0;.7832,5.3292,0;.8675,1.5027,0;1.8182,4.0831,0;3.9877,10.2626,0;-1.4725,3.1448,0;-.2027,5.1618,0;3.3886,3.3109,0;4.8514,4.0659,0;0,2.0104,0;.8446,4.3307,0;5.7116,10.0092,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5426,6.2573,0;2.5912,.7997,0;-1.8182,4.0831,0;-1.1886,4.9945,0;4.286,2.8696,0;3.8437,9.273,0;3.1371,4.3128,0;1.4725,3.1448,0;6.5995,7.0984,0;6.8186,8.5817,0;4.026,7.4716,0;5.5295,5.7364,0;3.8151,5.9832,0;-.321,-.3833,0;-1.36,.5838,0;1.4779,6.1438,0;1.0376,.0273,0;2.7,5.2894,0;-1.3597,1.4149,0;.6475,5.8104,0;1.3597,1.4149,0;4.4825,10.1906,0;3.4929,10.3345,0;4.0597,10.7574,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.2863,5.6548,0;-.119,4.6689,0;3.1679,2.8622,0;3.6092,3.7595,0;6.1766,10.1929,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.5098,6.7562,0;2.9122,.4164,0;-2.311,4.168,0;-1.5075,5.3796,0;4.3192,2.3707,0;
Duplicates	ChEBI182935_s0;ChEBI189459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182935_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182935_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182935_s0.sdf