CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191993_s0 (105694)

Formula C₂₂H₂₂O₁₂

MW 478.41

InChIKey ATOXWOVZPMMCKB-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 -1.38

logP -0.2359

PSA 199.51

MR 114.626

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.74584

PM7_Total_Energy_ev -6540.92494

PM7_Electronic_Energy_ev -57271.6356

PM7_Dipole_Debye 4.80658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 417.92

PM7_COSMO_Volue_cubic_ang 503.46

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.043393482120213

OPENEYE_Name 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(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(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)OC)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C22H22O12/c1-31-11-6-10(25)13-16(28)21(34-22-18(30)17(29)14(26)12(7-23)32-22)19(33-20(13)15(11)27)8-2-4-9(24)5-3-8/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18+,22+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,22,6,9,10,11,19,7,17,12,14,16,18,13,8,15,20,32,26,27,30,28,23,29,31,33,25,24,34/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;s16;s16;s17;s18;;s19;d14;s8s13;s19s20;s9;s10;s12;s16;s17;s18;s22;s11s21;s15s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;-2.3827,1.3736,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;.8676,2.5138,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;-1.5182,1.8762,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;.4345,2.7636,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI191993_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191993_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191993_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191993_s0.sdf

Formula	C₂₂H₂₂O₁₂
MW	478.41
InChIKey	ATOXWOVZPMMCKB-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	-1.38
logP	-0.2359
PSA	199.51
MR	114.626
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.74584
PM7_Total_Energy_ev	-6540.92494
PM7_Electronic_Energy_ev	-57271.6356
PM7_Dipole_Debye	4.80658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	417.92
PM7_COSMO_Volue_cubic_ang	503.46
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.043393482120213
OPENEYE_Name	5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(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(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)OC)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H22O12/c1-31-11-6-10(25)13-16(28)21(34-22-18(30)17(29)14(26)12(7-23)32-22)19(33-20(13)15(11)27)8-2-4-9(24)5-3-8/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3
InChI_3D	1S/C22H22O12/c1-31-11-6-10(25)13-16(28)21(34-22-18(30)17(29)14(26)12(7-23)32-22)19(33-20(13)15(11)27)8-2-4-9(24)5-3-8/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18+,22+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,22,6,9,10,11,19,7,17,12,14,16,18,13,8,15,20,32,26,27,30,28,23,29,31,33,25,24,34/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;s6;s7;d13s14;;s16;s16;s17;s18;;s19;d14;s8s13;s19s20;s9;s10;s12;s16;s17;s18;s22;s11s21;s15s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;-2.3827,1.3736,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9552,3.0005,0;.8675,-1.4978,0;.8676,2.5138,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;-1.5182,1.8762,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9563,3.5005,0;1.3004,-1.748,0;.4345,2.7636,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI191993_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191993_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191993_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191993_s0.sdf