CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191748_s0 (105503)

Formula C₂₂H₂₂O₁₂

MW 478.41

InChIKey JNHIUGKYXOYDMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.16

logP -0.2359

PSA 199.51

MR 114.626

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.79427

PM7_Total_Energy_ev -6541.24011

PM7_Electronic_Energy_ev -57457.33045

PM7_Dipole_Debye 3.96416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 415.45

PM7_COSMO_Volue_cubic_ang 509.77

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.1582070472294532

OPENEYE_Name 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-[(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(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)OC)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3

InChI_3D 1S/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3/t15-,17-,18+,19+,22+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,13,22,5,9,10,15,11,8,14,19,6,17,16,18,12,7,20,32,26,27,23,28,30,29,31,34,24,25,33/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;s16;s16;s17;s18;;s19;d15;s7s14;s19s20;s9;s10;s11;s16;s17;s18;s22;s12s20;s8s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;6.9464,4.0016,0;2.0163,5.0415,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;.8676,2.5138,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;1.9254,5.5331,0;2.1071,4.5498,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1668,5.6944,0;

Duplicates ChEBI191748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191748_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191748_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191748_s0.sdf

Formula	C₂₂H₂₂O₁₂
MW	478.41
InChIKey	JNHIUGKYXOYDMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.16
logP	-0.2359
PSA	199.51
MR	114.626
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.79427
PM7_Total_Energy_ev	-6541.24011
PM7_Electronic_Energy_ev	-57457.33045
PM7_Dipole_Debye	3.96416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	415.45
PM7_COSMO_Volue_cubic_ang	509.77
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.1582070472294532
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-[(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(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3
InChI_3D	1S/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3/t15-,17-,18+,19+,22+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,13,22,5,9,10,15,11,8,14,19,6,17,16,18,12,7,20,32,26,27,23,28,30,29,31,34,24,25,33/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;s16;s16;s17;s18;;s19;d15;s7s14;s19s20;s9;s10;s11;s16;s17;s18;s22;s12s20;s8s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;6.9464,4.0016,0;2.0163,5.0415,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;.8676,2.5138,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;1.9254,5.5331,0;2.1071,4.5498,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1668,5.6944,0;
Duplicates	ChEBI191748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191748_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191748_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191748_s0.sdf