CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181904_s0 (97269)

Formula C₂₂H₂₈O₁₂

MW 484.46

InChIKey YNPOIPFNQJKGQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.64

logP -1.2075

PSA 192.44

MR 113.074

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.31513

PM7_Total_Energy_ev -6623.48889

PM7_Electronic_Energy_ev -58988.82174

PM7_Dipole_Debye 3.65467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 438.26

PM7_COSMO_Volue_cubic_ang 549.53

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.0967761786600496

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

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OCC(C3(CC(=O)OC3)O)C)O)O)O)O)O

Canonical_SMILES O=C1OC[C@@](C1)(O)[C@H](CO[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O)C

InChI 1/C22H28O12/c1-11(22(30)7-17(26)33-10-22)8-32-21-20(29)19(28)18(27)15(34-21)9-31-16(25)5-3-12-2-4-13(23)14(24)6-12/h2-6,11,15,18-21,23-24,27-30H,7-10H2,1H3

InChI_3D 1S/C22H28O12/c1-11(22(30)7-17(26)33-10-22)8-32-21-20(29)19(28)18(27)15(34-21)9-31-16(25)5-3-12-2-4-13(23)14(24)6-12/h2-6,11,15,18-21,23-24,27-30H,7-10H2,1H3/b5-3+/t11-,15+,18+,19+,20-,21-,22+/m0/s1

AuxInfo 1/0/N:19,1,8,2,9,3,11,21,20,12,22,4,5,6,16,10,7,14,13,15,17,18,27,28,24,23,30,29,31,32,33,34,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;w8;s9;s7;;;s13;s13;s14;s15;s11s12;;s16;;s18s19s21;d7;d10;s7s12;s16s17;s5;s6;s13;s14;s15;s18;s10s20;s17s21;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s27;s28;s29;s30;s31;s32;/rC:-5.4659,6.4706,0;-5.8157,7.4074,0;-3.8386,7.0729,0;-4.4806,6.2994,0;-5.1737,8.1809,0;-4.1819,8.0176,0;2.4045,7.574,0;-4.1349,5.361,0;-3.1494,5.1912,0;-2.8037,4.2529,0;3.0451,6.8062,0;1.5386,6.2052,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5096,5.9598,0;2.843,3.972,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;2.6522,8.5429,0;-3.4435,3.4843,0;1.4737,7.2076,0;0,2.0104,0;-5.5235,9.1177,0;-3.5433,8.7871,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.0789,5.1852,0;-1.8182,4.0831,0;1.2132,2.441,0;-5.7852,6.0858,0;-6.3087,7.4909,0;-3.346,6.9872,0;-4.4548,4.9767,0;-2.8295,5.5755,0;3.4376,6.4965,0;3.3937,7.1645,0;1.039,6.2248,0;1.4671,5.7103,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.0158,4.4412,0;3.3122,3.7991,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;-6.0167,9.2004,0;-3.7168,9.256,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4947,5.4629,0;

Duplicates ChEBI181904_s0;ChEBI183876_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181904_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181904_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181904_s0.sdf

Formula	C₂₂H₂₈O₁₂
MW	484.46
InChIKey	YNPOIPFNQJKGQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.64
logP	-1.2075
PSA	192.44
MR	113.074
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.31513
PM7_Total_Energy_ev	-6623.48889
PM7_Electronic_Energy_ev	-58988.82174
PM7_Dipole_Debye	3.65467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	438.26
PM7_COSMO_Volue_cubic_ang	549.53
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.0967761786600496
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{S})-2-[(3~{S})-3-hydroxy-5-oxo-tetrahydrofuran-3-yl]propoxy]tetrahydropyran-2-yl]methyl (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OCC(C3(CC(=O)OC3)O)C)O)O)O)O)O
Canonical_SMILES	O=C1OC[C@@](C1)(O)[C@H](CO[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O)C
InChI	1/C22H28O12/c1-11(22(30)7-17(26)33-10-22)8-32-21-20(29)19(28)18(27)15(34-21)9-31-16(25)5-3-12-2-4-13(23)14(24)6-12/h2-6,11,15,18-21,23-24,27-30H,7-10H2,1H3
InChI_3D	1S/C22H28O12/c1-11(22(30)7-17(26)33-10-22)8-32-21-20(29)19(28)18(27)15(34-21)9-31-16(25)5-3-12-2-4-13(23)14(24)6-12/h2-6,11,15,18-21,23-24,27-30H,7-10H2,1H3/b5-3+/t11-,15+,18+,19+,20-,21-,22+/m0/s1
AuxInfo	1/0/N:19,1,8,2,9,3,11,21,20,12,22,4,5,6,16,10,7,14,13,15,17,18,27,28,24,23,30,29,31,32,33,34,25,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;w8;s9;s7;;;s13;s13;s14;s15;s11s12;;s16;;s18s19s21;d7;d10;s7s12;s16s17;s5;s6;s13;s14;s15;s18;s10s20;s17s21;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s27;s28;s29;s30;s31;s32;/rC:-5.4659,6.4706,0;-5.8157,7.4074,0;-3.8386,7.0729,0;-4.4806,6.2994,0;-5.1737,8.1809,0;-4.1819,8.0176,0;2.4045,7.574,0;-4.1349,5.361,0;-3.1494,5.1912,0;-2.8037,4.2529,0;3.0451,6.8062,0;1.5386,6.2052,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5096,5.9598,0;2.843,3.972,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.9046,4.3177,0;2.6522,8.5429,0;-3.4435,3.4843,0;1.4737,7.2076,0;0,2.0104,0;-5.5235,9.1177,0;-3.5433,8.7871,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.0789,5.1852,0;-1.8182,4.0831,0;1.2132,2.441,0;-5.7852,6.0858,0;-6.3087,7.4909,0;-3.346,6.9872,0;-4.4548,4.9767,0;-2.8295,5.5755,0;3.4376,6.4965,0;3.3937,7.1645,0;1.039,6.2248,0;1.4671,5.7103,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.0158,4.4412,0;3.3122,3.7991,0;2.6701,3.5028,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;-6.0167,9.2004,0;-3.7168,9.256,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.4947,5.4629,0;
Duplicates	ChEBI181904_s0;ChEBI183876_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181904_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181904_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181904_s0.sdf