CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190102_s0 (104196)

Formula C₂₃H₂₄O₁₁

MW 476.44

InChIKey LQEMSOXERJRDFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.19

logP 0.3615

PSA 168.28

MR 117.072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.28181

PM7_Total_Energy_ev -6395.04378

PM7_Electronic_Energy_ev -52548.41293

PM7_Dipole_Debye 4.99626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 449.66

PM7_COSMO_Volue_cubic_ang 516.21

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.0801753759877646

OPENEYE_Name 3-(2-hydroxy-3,4-dimethoxy-phenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(cc2c1c(=O)c(co2)c3ccc(c(c3O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2O)OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O11/c1-30-14-6-5-11(18(26)22(14)31-2)13-9-32-15-7-10(3-4-12(15)17(13)25)33-23-21(29)20(28)19(27)16(8-24)34-23/h3-7,9,16,19-21,23-24,26-29H,8H2,1-2H3

InChI_3D 1S/C23H24O11/c1-30-14-6-5-11(18(26)22(14)31-2)13-9-32-15-7-10(3-4-12(15)17(13)25)33-23-21(29)20(28)19(27)16(8-24)34-23/h3-7,9,16,19-21,23-24,26-29H,8H2,1-2H3/t16-,19-,20+,21+,23-/m1/s1

AuxInfo 1/0/N:21,22,3,1,2,4,5,23,13,9,7,6,14,10,8,19,15,11,17,16,18,12,20,31,24,27,29,28,30,33,34,25,32,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;;s7d13;s6s14;;s16;s16;s17;s18;;;s19;d15;s8s13;s19s20;s11;s16;s17;s18;s23;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;/rC:.868,-.4978,0;5.2089,-.0095,0;;6.0758,-.508,0;.868,1.5138,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;4.3396,-1.5111,0;5.2064,-2.0199,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8066,-1.5102,0;6.0706,-3.5209,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;3.4715,-2.0075,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9414,-2.0117,0;5.2052,-3.0199,0;.8677,-.9978,0;5.2095,.4905,0;-.4327,-.2506,0;6.5087,-.2579,0;.8678,2.0138,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;6.3212,-3.0882,0;5.8201,-3.9536,0;6.5033,-3.7715,0;-2.9599,3.9233,0;-2.0165,3.5915,0;3.4694,-2.5075,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI190102_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190102_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190102_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190102_s0.sdf

Formula	C₂₃H₂₄O₁₁
MW	476.44
InChIKey	LQEMSOXERJRDFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.19
logP	0.3615
PSA	168.28
MR	117.072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.28181
PM7_Total_Energy_ev	-6395.04378
PM7_Electronic_Energy_ev	-52548.41293
PM7_Dipole_Debye	4.99626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	449.66
PM7_COSMO_Volue_cubic_ang	516.21
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.0801753759877646
OPENEYE_Name	3-(2-hydroxy-3,4-dimethoxy-phenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(cc2c1c(=O)c(co2)c3ccc(c(c3O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2O)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O11/c1-30-14-6-5-11(18(26)22(14)31-2)13-9-32-15-7-10(3-4-12(15)17(13)25)33-23-21(29)20(28)19(27)16(8-24)34-23/h3-7,9,16,19-21,23-24,26-29H,8H2,1-2H3
InChI_3D	1S/C23H24O11/c1-30-14-6-5-11(18(26)22(14)31-2)13-9-32-15-7-10(3-4-12(15)17(13)25)33-23-21(29)20(28)19(27)16(8-24)34-23/h3-7,9,16,19-21,23-24,26-29H,8H2,1-2H3/t16-,19-,20+,21+,23-/m1/s1
AuxInfo	1/0/N:21,22,3,1,2,4,5,23,13,9,7,6,14,10,8,19,15,11,17,16,18,12,20,31,24,27,29,28,30,33,34,25,32,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;s4;d7;d10s11;;s7d13;s6s14;;s16;s16;s17;s18;;;s19;d15;s8s13;s19s20;s11;s16;s17;s18;s23;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;/rC:.868,-.4978,0;5.2089,-.0095,0;;6.0758,-.508,0;.868,1.5138,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;0,1.0057,0;6.0746,-1.5132,0;4.3396,-1.5111,0;5.2064,-2.0199,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;7.8066,-1.5102,0;6.0706,-3.5209,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;3.4715,-2.0075,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9414,-2.0117,0;5.2052,-3.0199,0;.8677,-.9978,0;5.2095,.4905,0;-.4327,-.2506,0;6.5087,-.2579,0;.8678,2.0138,0;3.911,1.2524,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;6.3212,-3.0882,0;5.8201,-3.9536,0;6.5033,-3.7715,0;-2.9599,3.9233,0;-2.0165,3.5915,0;3.4694,-2.5075,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI190102_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190102_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190102_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190102_s0.sdf