CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179356_s0 (95355)

Formula C₂₂H₂₆O₉

MW 434.44

InChIKey ZZYCSCHEPKHDHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.395

PSA 145.91

MR 108.591

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.94145

PM7_Total_Energy_ev -5709.91125

PM7_Electronic_Energy_ev -49636.51378

PM7_Dipole_Debye 4.00543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 403.89

PM7_COSMO_Volue_cubic_ang 508

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.691016393442623

OPENEYE_Name 3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propan-1-one

SMILES c1cc(cc(c1C(=O)CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)CCc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3

InChI_3D 1S/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3/t18-,19-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:19,2,3,20,5,6,4,1,21,7,22,9,10,11,8,13,12,17,15,14,16,18,29,25,23,27,26,28,31,30,24/E:(2,3)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s14;s14;s15;s16;;s9;s13s20;s17;d13;s17s18;s10;s14;s15;s16;s22;s12s18;s11s19;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;/rC:3.5424,3.7226,0;3.9462,7.2983,0;2.3199,7.9029,0;4.1799,2.9521,0;4.2965,8.2405,0;2.6702,8.8451,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.6603,9.0187,0;3.8369,2.0128,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1334,.3063,0;2.6112,6.197,0;2.2627,5.2597,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;4.0088,9.956,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4778,1.2451,0;3.7159,4.1915,0;4.2644,6.9126,0;1.8271,7.8188,0;4.6727,3.037,0;4.7897,8.3225,0;2.3504,9.2294,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.664,.4785,0;4.6029,.1341,0;3.9613,-.1631,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.5018,10.0394,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI179356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179356_s0.sdf

Formula	C₂₂H₂₆O₉
MW	434.44
InChIKey	ZZYCSCHEPKHDHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.395
PSA	145.91
MR	108.591
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.94145
PM7_Total_Energy_ev	-5709.91125
PM7_Electronic_Energy_ev	-49636.51378
PM7_Dipole_Debye	4.00543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	403.89
PM7_COSMO_Volue_cubic_ang	508
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.691016393442623
OPENEYE_Name	3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propan-1-one
SMILES	c1cc(cc(c1C(=O)CCc2ccc(cc2)O)OC3C(C(C(C(O3)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)CCc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3
InChI_3D	1S/C22H26O9/c1-29-14-7-8-15(16(25)9-4-12-2-5-13(24)6-3-12)17(10-14)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-24,26-28H,4,9,11H2,1H3/t18-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:19,2,3,20,5,6,4,1,21,7,22,9,10,11,8,13,12,17,15,14,16,18,29,25,23,27,26,28,31,30,24/E:(2,3)(5,6)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s14;s14;s15;s16;;s9;s13s20;s17;d13;s17s18;s10;s14;s15;s16;s22;s12s18;s11s19;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;s29;/rC:3.5424,3.7226,0;3.9462,7.2983,0;2.3199,7.9029,0;4.1799,2.9521,0;4.2965,8.2405,0;2.6702,8.8451,0;2.8463,1.8421,0;2.5517,3.5519,0;2.9597,7.1343,0;3.6603,9.0187,0;3.8369,2.0128,0;2.1987,2.6108,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1334,.3063,0;2.6112,6.197,0;2.2627,5.2597,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;4.0088,9.956,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4778,1.2451,0;3.7159,4.1915,0;4.2644,6.9126,0;1.8271,7.8188,0;4.6727,3.037,0;4.7897,8.3225,0;2.3504,9.2294,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.664,.4785,0;4.6029,.1341,0;3.9613,-.1631,0;2.1426,6.3712,0;3.0799,6.0228,0;2.7314,5.0854,0;1.7941,5.4339,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.5018,10.0394,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI179356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179356_s0.sdf