CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181647 (97116)

Formula C₂₄H₂₈O₁₂

MW 508.48

InChIKey SKNVKBJSSSJNCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.96

logP -1.6204

PSA 187.9

MR 118.01

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.76208

PM7_Total_Energy_ev -6866.61984

PM7_Electronic_Energy_ev -60200.15392

PM7_Dipole_Debye 3.04068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 470.94

PM7_COSMO_Volue_cubic_ang 564.64

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.9988971446922807

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},6~{R},10~{S})-2-(hydroxymethyl)-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2

InChI_3D 1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:1,2,9,3,4,10,7,8,23,24,5,6,12,19,11,13,17,16,18,15,14,20,21,22,33,34,29,25,31,30,32,26,28,35,36,27/E:(1,2)(4,5)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;s7;s12;;s12s14;;s16;s16;s17;s13;s18;s13s14;s19;s22;d11;s8s20;s14s22;s19s21;s6;s16;s17;s18;s23;s24;s11s15;s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;/rC:9.2296,5.3974,0;7.83,6.4228,0;9.8236,6.2083,0;8.424,7.2336,0;8.2358,5.5088,0;9.4239,7.1305,0;3.2949,4.3726,0;2.4308,4.876,0;7.6448,4.7021,0;6.6507,4.8105,0;6.0598,4.0038,0;3.291,3.3726,0;2.423,2.876,0;3.6211,1.7886,0;4.0315,2.7005,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;2.627,1.897,0;-1.4725,3.1448,0;4.3667,1.7073,0;6.4629,3.0887,0;1.5629,4.3794,0;3.0302,.9819,0;0,2.0104,0;10.0148,7.9372,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;4.2583,.7131,0;5.0657,4.1122,0;1.2132,2.441,0;9.4305,4.9396,0;7.3329,6.4763,0;10.3205,6.1526,0;8.2211,7.6906,0;3.7289,4.6209,0;2.4328,5.376,0;7.8464,4.2445,0;6.4492,5.2681,0;3.7485,3.5741,0;2.4249,3.376,0;4.0532,1.5369,0;4.4635,2.4488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.8638,1.653,0;4.4209,2.2043,0;10.5119,7.883,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.6616,.4177,0;

Duplicates ChEBI181647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181647.sdf

Formula	C₂₄H₂₈O₁₂
MW	508.48
InChIKey	SKNVKBJSSSJNCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.96
logP	-1.6204
PSA	187.9
MR	118.01
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.76208
PM7_Total_Energy_ev	-6866.61984
PM7_Electronic_Energy_ev	-60200.15392
PM7_Dipole_Debye	3.04068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	470.94
PM7_COSMO_Volue_cubic_ang	564.64
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.9988971446922807
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},6~{R},10~{S})-2-(hydroxymethyl)-10-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2
InChI_3D	1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:1,2,9,3,4,10,7,8,23,24,5,6,12,19,11,13,17,16,18,15,14,20,21,22,33,34,29,25,31,30,32,26,28,35,36,27/E:(1,2)(4,5)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;s7;s12;;s12s14;;s16;s16;s17;s13;s18;s13s14;s19;s22;d11;s8s20;s14s22;s19s21;s6;s16;s17;s18;s23;s24;s11s15;s20s21;s1;s2;s3;s4;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;/rC:9.2296,5.3974,0;7.83,6.4228,0;9.8236,6.2083,0;8.424,7.2336,0;8.2358,5.5088,0;9.4239,7.1305,0;3.2949,4.3726,0;2.4308,4.876,0;7.6448,4.7021,0;6.6507,4.8105,0;6.0598,4.0038,0;3.291,3.3726,0;2.423,2.876,0;3.6211,1.7886,0;4.0315,2.7005,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.5589,3.3794,0;.8675,1.5027,0;2.627,1.897,0;-1.4725,3.1448,0;4.3667,1.7073,0;6.4629,3.0887,0;1.5629,4.3794,0;3.0302,.9819,0;0,2.0104,0;10.0148,7.9372,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;4.2583,.7131,0;5.0657,4.1122,0;1.2132,2.441,0;9.4305,4.9396,0;7.3329,6.4763,0;10.3205,6.1526,0;8.2211,7.6906,0;3.7289,4.6209,0;2.4328,5.376,0;7.8464,4.2445,0;6.4492,5.2681,0;3.7485,3.5741,0;2.4249,3.376,0;4.0532,1.5369,0;4.4635,2.4488,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.0669,3.4681,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.8638,1.653,0;4.4209,2.2043,0;10.5119,7.883,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.6616,.4177,0;
Duplicates	ChEBI181647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181647.sdf