CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181587_s0 (97088)

Formula C₁₉H₂₆O₁₁

MW 430.41

InChIKey YQOKGDRMWQLQNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.91

logP -2.4688

PSA 175.37

MR 97.1963

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.89444

PM7_Total_Energy_ev -5932.51215

PM7_Electronic_Energy_ev -51100.64608

PM7_Dipole_Debye 5.54663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 381.55

PM7_COSMO_Volue_cubic_ang 486.43

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 3.000728182018026

OPENEYE_Name 1-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]ethanone

SMILES c1cc(ccc1C(=O)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@H]([C@H]1O)O)Oc1ccc(cc1)C(=O)C

InChI 1/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3

InChI_3D 1S/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3/t11-,12+,13-,14+,15-,16-,17-,18+,19+/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,8,19,7,5,6,9,15,10,12,11,13,14,16,17,20,23,24,26,25,27,28,21,30,29,22/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;;s11;s10;s11;s12;s13;s14;s7;s15;d7;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s6s17;s16s19;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;/rC:-.6715,5.9005,0;-.9559,7.612,0;.3201,6.0653,0;.0357,7.7768,0;-1.3045,6.6747,0;.6787,7.0043,0;-2.2909,6.5107,0;-.8675,1.5027,0;-.8675,.4975,0;;3.899,5.0112,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-2.9261,7.2831,0;1.5589,3.3794,0;-2.6422,5.5744,0;0,2.0104,0;2.1639,6.0266,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.6245,5.3032,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;2.4051,7.2912,0;1.2132,2.441,0;-.8478,5.4326,0;-1.2741,7.9977,0;.6366,5.6782,0;.2099,8.2455,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;4.0677,4.5405,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-2.54,7.6007,0;-3.3123,6.9654,0;-3.2438,7.6692,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.9432,4.918,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;

Duplicates ChEBI181587_s0;ChEBI182246

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181587_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181587_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181587_s0.sdf

Formula	C₁₉H₂₆O₁₁
MW	430.41
InChIKey	YQOKGDRMWQLQNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.91
logP	-2.4688
PSA	175.37
MR	97.1963
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.89444
PM7_Total_Energy_ev	-5932.51215
PM7_Electronic_Energy_ev	-51100.64608
PM7_Dipole_Debye	5.54663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	381.55
PM7_COSMO_Volue_cubic_ang	486.43
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	3.000728182018026
OPENEYE_Name	1-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxyphenyl]ethanone
SMILES	c1cc(ccc1C(=O)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@H]([C@H]1O)O)Oc1ccc(cc1)C(=O)C
InChI	1/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3
InChI_3D	1S/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3/t11-,12+,13-,14+,15-,16-,17-,18+,19+/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,8,19,7,5,6,9,15,10,12,11,13,14,16,17,20,23,24,26,25,27,28,21,30,29,22/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;;s11;s10;s11;s12;s13;s14;s7;s15;d7;s8s16;s15s17;s9;s10;s11;s12;s13;s14;s6s17;s16s19;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;/rC:-.6715,5.9005,0;-.9559,7.612,0;.3201,6.0653,0;.0357,7.7768,0;-1.3045,6.6747,0;.6787,7.0043,0;-2.2909,6.5107,0;-.8675,1.5027,0;-.8675,.4975,0;;3.899,5.0112,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-2.9261,7.2831,0;1.5589,3.3794,0;-2.6422,5.5744,0;0,2.0104,0;2.1639,6.0266,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.6245,5.3032,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;2.4051,7.2912,0;1.2132,2.441,0;-.8478,5.4326,0;-1.2741,7.9977,0;.6366,5.6782,0;.2099,8.2455,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;4.0677,4.5405,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-2.54,7.6007,0;-3.3123,6.9654,0;-3.2438,7.6692,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.9432,4.918,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;
Duplicates	ChEBI181587_s0;ChEBI182246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181587_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181587_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181587_s0.sdf