CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191422_s0 (105237)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey YIJNZIXWHVONBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.34

logP -0.5655

PSA 200.53

MR 109.226

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.9366

PM7_Total_Energy_ev -6150.58903

PM7_Electronic_Energy_ev -52275.86812

PM7_Dipole_Debye 4.06473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 414.34

PM7_COSMO_Volue_cubic_ang 497.91

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.577721020504919

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-[(~{E},1~{S})-1-hydroxy-3-(4-hydroxyphenyl)allyl]phenoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1C=CC(c2c(cc(c(c2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)[C@H](/C=C/c2ccc(cc2)O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2

InChI_3D 1S/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2/b6-3+/t11-,14+,16+,18-,19-,21-/m0/s1

AuxInfo 1/0/N:1,2,13,3,4,14,5,20,6,8,21,9,10,18,7,16,11,15,17,12,19,30,23,31,24,25,28,26,27,29,22,32/E:(1,2)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s7;s5;d7;d10s11;s6;w13;;s15;s15;s16;s17;s18;s7s14;s18s19;s8;s9;s10;s11;s15;s16;s17;s20;s21;s12s19;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:6.5556,6.8699,0;4.9284,7.4721,0;6.9044,7.8126,0;5.2773,8.4148,0;3.8369,2.0128,0;5.5693,6.7044,0;3.5424,3.7226,0;6.2671,8.5899,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.2222,5.7666,0;4.2365,5.5982,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8894,4.6604,0;0,2.0104,0;6.6141,9.5277,0;5.1654,3.1219,0;2.5034,.9027,0;1.9143,4.3224,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;2.9516,5.0075,0;1.2132,2.441,0;6.8743,6.4847,0;4.4357,7.3872,0;7.3975,7.8953,0;4.9568,8.7986,0;4.1574,1.6289,0;5.5416,5.3818,0;3.9172,5.983,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3584,4.4869,0;7.107,9.6119,0;5.3383,3.5911,0;2.8244,.5194,0;1.4213,4.2389,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;2.8674,5.5003,0;

Duplicates ChEBI191422_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191422_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191422_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191422_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	YIJNZIXWHVONBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.34
logP	-0.5655
PSA	200.53
MR	109.226
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.9366
PM7_Total_Energy_ev	-6150.58903
PM7_Electronic_Energy_ev	-52275.86812
PM7_Dipole_Debye	4.06473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	414.34
PM7_COSMO_Volue_cubic_ang	497.91
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.577721020504919
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-[(~{E},1~{S})-1-hydroxy-3-(4-hydroxyphenyl)allyl]phenoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C=CC(c2c(cc(c(c2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)[C@H](/C=C/c2ccc(cc2)O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2
InChI_3D	1S/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2/b6-3+/t11-,14+,16+,18-,19-,21-/m0/s1
AuxInfo	1/0/N:1,2,13,3,4,14,5,20,6,8,21,9,10,18,7,16,11,15,17,12,19,30,23,31,24,25,28,26,27,29,22,32/E:(1,2)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s7;s5;d7;d10s11;s6;w13;;s15;s15;s16;s17;s18;s7s14;s18s19;s8;s9;s10;s11;s15;s16;s17;s20;s21;s12s19;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:6.5556,6.8699,0;4.9284,7.4721,0;6.9044,7.8126,0;5.2773,8.4148,0;3.8369,2.0128,0;5.5693,6.7044,0;3.5424,3.7226,0;6.2671,8.5899,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.2222,5.7666,0;4.2365,5.5982,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.8894,4.6604,0;0,2.0104,0;6.6141,9.5277,0;5.1654,3.1219,0;2.5034,.9027,0;1.9143,4.3224,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;2.9516,5.0075,0;1.2132,2.441,0;6.8743,6.4847,0;4.4357,7.3872,0;7.3975,7.8953,0;4.9568,8.7986,0;4.1574,1.6289,0;5.5416,5.3818,0;3.9172,5.983,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3584,4.4869,0;7.107,9.6119,0;5.3383,3.5911,0;2.8244,.5194,0;1.4213,4.2389,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;2.8674,5.5003,0;
Duplicates	ChEBI191422_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191422_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191422_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191422_s0.sdf