CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192521_s0 (106084)

Formula C₂₂H₂₄O₁₂

MW 480.42

InChIKey QHEZEIJUHUFOEE-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 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.81

logP -1.0376

PSA 195.6

MR 111.347

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.04769

PM7_Total_Energy_ev -6568.05696

PM7_Electronic_Energy_ev -57584.43797

PM7_Dipole_Debye 3.18443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 424.21

PM7_COSMO_Volue_cubic_ang 525.09

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 2.7360372777844963

OPENEYE_Name (2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-5-[(2~{S},3~{R},4~{S},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(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)O2)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)[C@@H]([C@H](O3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H24O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-26,28-30H,7H2,1H3

InChI_3D 1S/C22H24O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-26,28-30H,7H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,22,7,11,9,10,8,12,19,6,17,13,16,15,18,14,20,32,26,27,30,23,29,28,31,34,24,33,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s7;s13s14;;s16;s16;s17;s18;;s19;d13;s8s14;s19s20;s9;s10;s15;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;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;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;-1.732,1.0005,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;-.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;3.9696,.9156,0;3.6456,-.474,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9247,-4.5173,0;2.1066,-3.534,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI192521_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192521_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192521_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192521_s0.sdf

Formula	C₂₂H₂₄O₁₂
MW	480.42
InChIKey	QHEZEIJUHUFOEE-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	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.81
logP	-1.0376
PSA	195.6
MR	111.347
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.04769
PM7_Total_Energy_ev	-6568.05696
PM7_Electronic_Energy_ev	-57584.43797
PM7_Dipole_Debye	3.18443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	424.21
PM7_COSMO_Volue_cubic_ang	525.09
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	2.7360372777844963
OPENEYE_Name	(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-5-[(2~{S},3~{R},4~{S},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(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)O2)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)[C@@H]([C@H](O3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H24O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-26,28-30H,7H2,1H3
InChI_3D	1S/C22H24O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-26,28-30H,7H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,22,7,11,9,10,8,12,19,6,17,13,16,15,18,14,20,32,26,27,30,23,29,28,31,34,24,33,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s7;s13s14;;s16;s16;s17;s18;;s19;d13;s8s14;s19s20;s9;s10;s15;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;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;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;-1.732,1.0005,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8533,4.7648,0;6.1476,3.23,0;5.2002,.2965,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;-.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;3.9696,.9156,0;3.6456,-.474,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9247,-4.5173,0;2.1066,-3.534,0;4.5313,5.1473,0;6.3192,3.6996,0;5.5207,-.0873,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI192521_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192521_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192521_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192521_s0.sdf