CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186238 (100785)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey JMVXRLMOIOTWSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.65

logP 0.7162

PSA 166.14

MR 104.554

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.24558

PM7_Total_Energy_ev -5829.17585

PM7_Electronic_Energy_ev -46944.17494

PM7_Dipole_Debye 3.60371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 410.69

PM7_COSMO_Volue_cubic_ang 470.45

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 3.017042520247737

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

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O2)O)O

Canonical_SMILES O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O

InChI 1/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3

InChI_3D 1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18-,19+,20+,21-/m0/s1

AuxInfo 1/0/N:21,1,2,3,5,4,14,19,7,11,9,10,12,13,15,8,6,17,16,18,20,25,26,27,22,29,28,30,24,31,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s9;s10;s12;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;/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;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI186238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186238.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	JMVXRLMOIOTWSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.65
logP	0.7162
PSA	166.14
MR	104.554
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.24558
PM7_Total_Energy_ev	-5829.17585
PM7_Electronic_Energy_ev	-46944.17494
PM7_Dipole_Debye	3.60371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	410.69
PM7_COSMO_Volue_cubic_ang	470.45
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	3.017042520247737
OPENEYE_Name	(2~{S})-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O2)O)O
Canonical_SMILES	O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O
InChI	1/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3
InChI_3D	1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3/t8-,15-,18-,19+,20+,21-/m0/s1
AuxInfo	1/0/N:21,1,2,3,5,4,14,19,7,11,9,10,12,13,15,8,6,17,16,18,20,25,26,27,22,29,28,30,24,31,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s9;s10;s12;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;/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;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-3.955,1.3815,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI186238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186238.sdf