CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187617_s0 (102031)

Formula C₂₁H₂₄O₁₀

MW 436.41

InChIKey WYWMUTCBNUXJFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.2

logP 0.0468

PSA 169.3

MR 105.294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.51746

PM7_Total_Energy_ev -5855.68163

PM7_Electronic_Energy_ev -47488.49332

PM7_Dipole_Debye 4.73944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 413.93

PM7_COSMO_Volue_cubic_ang 481.6

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.4061483031148305

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

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O2)O)O)O

Canonical_SMILES O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3

InChI_3D 1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3/t8-,15+,17+,18+,19+,20-,21+/m1/s1

AuxInfo 1/0/N:21,1,2,3,5,4,13,19,6,11,7,9,12,10,15,8,17,16,18,14,20,24,26,25,27,29,28,30,23,31,22/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s9;s10;s12;s15;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s24;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;;3.8219,1.9422,0;1.736,-.0012,0;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;-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;2.6052,1.5109,0;-1.8595,2.3236,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;5.2002,.2965,0;.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;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-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;5.5207,-.0873,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI187617_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187617_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187617_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187617_s0.sdf

Formula	C₂₁H₂₄O₁₀
MW	436.41
InChIKey	WYWMUTCBNUXJFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.2
logP	0.0468
PSA	169.3
MR	105.294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.51746
PM7_Total_Energy_ev	-5855.68163
PM7_Electronic_Energy_ev	-47488.49332
PM7_Dipole_Debye	4.73944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	413.93
PM7_COSMO_Volue_cubic_ang	481.6
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.4061483031148305
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)O2)O)O)O
Canonical_SMILES	O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3
InChI_3D	1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)30-10-5-13(23)11-7-15(25)20(31-16(11)6-10)9-2-3-12(22)14(24)4-9/h2-6,8,15,17-28H,7H2,1H3/t8-,15+,17+,18+,19+,20-,21+/m1/s1
AuxInfo	1/0/N:21,1,2,3,5,4,13,19,6,11,7,9,12,10,15,8,17,16,18,14,20,24,26,25,27,29,28,30,23,31,22/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s6;s13s14;;s16;s16;s17;s18;s19;s8s14;s19s20;s9;s10;s12;s15;s16;s17;s18;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s24;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;;3.8219,1.9422,0;1.736,-.0012,0;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;-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;2.6052,1.5109,0;-1.8595,2.3236,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;5.2002,.2965,0;.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;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;-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;5.5207,-.0873,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI187617_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187617_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187617_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187617_s0.sdf