CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177943_s0 (94154)

Formula C₂₁H₂₂O₁₂

MW 466.4

InChIKey FVQOMEDMFUMIMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.21

logP -0.9895

PSA 206.6

MR 107.139

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.21217

PM7_Total_Energy_ev -6419.33146

PM7_Electronic_Energy_ev -56145.94887

PM7_Dipole_Debye 3.99465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 405.6

PM7_COSMO_Volue_cubic_ang 498.04

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 3.0160861699595336

OPENEYE_Name (2~{S},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2

InChI_3D 1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17-,18+,19+,20-,21-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,21,7,11,9,10,12,8,19,6,17,13,16,18,14,15,20,32,27,25,26,28,30,22,29,31,23,24,33/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s7;s13s14;;s16;s16;s17;s18;s19;d13;s8s14;s19s20;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.0111,-3.3939,0;5.8821,-2.9026,0;4.1471,-2.8903,0;5.8892,-1.8974,0;4.1542,-1.8851,0;6.5058,-.2596,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.0253,-1.3836,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8781,-4.7276,0;6.4658,-4.5523,0;2.4256,-2.5759,0;6.8581,.6763,0;3.8152,-.9444,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;5.3294,-3.7795,0;6.3752,-2.8197,0;3.9737,-3.3593,0;6.3808,-1.9887,0;3.6614,-1.9694,0;6.9737,-.4358,0;6.0379,-.0834,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.0462,-5.1985,0;6.9574,-4.6436,0;2.1019,-2.957,0;7.3515,.7577,0;

Duplicates ChEBI177943_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177943_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177943_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177943_s0.sdf

Formula	C₂₁H₂₂O₁₂
MW	466.4
InChIKey	FVQOMEDMFUMIMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.21
logP	-0.9895
PSA	206.6
MR	107.139
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.21217
PM7_Total_Energy_ev	-6419.33146
PM7_Electronic_Energy_ev	-56145.94887
PM7_Dipole_Debye	3.99465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	405.6
PM7_COSMO_Volue_cubic_ang	498.04
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	3.0160861699595336
OPENEYE_Name	(2~{S},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2
InChI_3D	1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17-,18+,19+,20-,21-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,21,7,11,9,10,12,8,19,6,17,13,16,18,14,15,20,32,27,25,26,28,30,22,29,31,23,24,33/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s7;s13s14;;s16;s16;s17;s18;s19;d13;s8s14;s19s20;s9;s10;s11;s12;s16;s17;s18;s21;s15s20;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.0111,-3.3939,0;5.8821,-2.9026,0;4.1471,-2.8903,0;5.8892,-1.8974,0;4.1542,-1.8851,0;6.5058,-.2596,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.0253,-1.3836,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8781,-4.7276,0;6.4658,-4.5523,0;2.4256,-2.5759,0;6.8581,.6763,0;3.8152,-.9444,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.9687,.0821,0;5.3294,-3.7795,0;6.3752,-2.8197,0;3.9737,-3.3593,0;6.3808,-1.9887,0;3.6614,-1.9694,0;6.9737,-.4358,0;6.0379,-.0834,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.0462,-5.1985,0;6.9574,-4.6436,0;2.1019,-2.957,0;7.3515,.7577,0;
Duplicates	ChEBI177943_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177943_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177943_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177943_s0.sdf