CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185884_s0 (100470)

Formula C₂₂H₂₂O₁₀

MW 446.41

InChIKey RHQMMFRZBGVKSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 0.3529

PSA 159.05

MR 110.58

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.85789

PM7_Total_Energy_ev -5950.40847

PM7_Electronic_Energy_ev -52643.94336

PM7_Dipole_Debye 5.75281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 386.1

PM7_COSMO_Volue_cubic_ang 492.76

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 3.0157238223090066

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

SMILES c1cc(ccc1c2c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)oc(=O)c2)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C22H22O10/c1-29-12-6-14-18(13(8-17(25)30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(9-23)32-22/h2-8,16,19-24,26-28H,9H2,1H3

InChI_3D 1S/C22H22O10/c1-29-12-6-14-18(13(8-17(25)30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(9-23)32-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19+,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,13,22,7,10,11,14,9,12,19,15,8,17,16,18,20,30,26,23,28,27,29,32,24,31,25/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7s8d13;s13;;s16;s16;s17;s18;;s19;d15;s9s15;s19s20;s10;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;/rC:3.4639,-2.7531,0;1.7289,-2.7483,0;3.4612,-3.7583,0;1.7262,-3.7535,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5923,-4.2636,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.9827,-3.4813,0;-1.3456,-4.2521,0;-1.6392,-2.5422,0;-.3549,-4.082,0;-.6485,-2.372,0;-1.732,1.0005,0;-.3661,-5.8319,0;4.3446,1.5014,0;2.6052,1.5109,0;-.0013,-3.1411,0;2.5895,-5.2636,0;-3.4952,-2.6011,0;-2.8667,-5.1174,0;-1.6331,-.7922,0;-.3725,-6.8319,0;.8675,-1.4978,0;-.8675,1.5031,0;3.8973,-2.5036,0;1.297,-2.4965,0;3.8942,-4.0082,0;1.2917,-4.001,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-2.3062,-3.8626,0;-1.1771,-4.7229,0;-2.1314,-2.4541,0;.1368,-4.1729,0;-.8184,-1.9017,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8661,-5.8287,0;.1339,-5.8352,0;3.0218,-5.5148,0;-3.9291,-2.8495,0;-2.8699,-5.6174,0;-2.0653,-.5407,0;-.8071,-7.0791,0;

Duplicates ChEBI185884_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185884_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185884_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185884_s0.sdf

Formula	C₂₂H₂₂O₁₀
MW	446.41
InChIKey	RHQMMFRZBGVKSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	0.3529
PSA	159.05
MR	110.58
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.85789
PM7_Total_Energy_ev	-5950.40847
PM7_Electronic_Energy_ev	-52643.94336
PM7_Dipole_Debye	5.75281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	386.1
PM7_COSMO_Volue_cubic_ang	492.76
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	3.0157238223090066
OPENEYE_Name	4-(4-hydroxyphenyl)-7-methoxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
SMILES	c1cc(ccc1c2c3c(cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)oc(=O)c2)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(cc(=O)o3)c2ccc(cc2)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C22H22O10/c1-29-12-6-14-18(13(8-17(25)30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(9-23)32-22/h2-8,16,19-24,26-28H,9H2,1H3
InChI_3D	1S/C22H22O10/c1-29-12-6-14-18(13(8-17(25)30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(9-23)32-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19+,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,13,22,7,10,11,14,9,12,19,15,8,17,16,18,20,30,26,23,28,27,29,32,24,31,25/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7s8d13;s13;;s16;s16;s17;s18;;s19;d15;s9s15;s19s20;s10;s16;s17;s18;s22;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s26;s27;s28;s29;s30;/rC:3.4639,-2.7531,0;1.7289,-2.7483,0;3.4612,-3.7583,0;1.7262,-3.7535,0;.868,1.5138,0;;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5923,-4.2636,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.9827,-3.4813,0;-1.3456,-4.2521,0;-1.6392,-2.5422,0;-.3549,-4.082,0;-.6485,-2.372,0;-1.732,1.0005,0;-.3661,-5.8319,0;4.3446,1.5014,0;2.6052,1.5109,0;-.0013,-3.1411,0;2.5895,-5.2636,0;-3.4952,-2.6011,0;-2.8667,-5.1174,0;-1.6331,-.7922,0;-.3725,-6.8319,0;.8675,-1.4978,0;-.8675,1.5031,0;3.8973,-2.5036,0;1.297,-2.4965,0;3.8942,-4.0082,0;1.2917,-4.001,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-2.3062,-3.8626,0;-1.1771,-4.7229,0;-2.1314,-2.4541,0;.1368,-4.1729,0;-.8184,-1.9017,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8661,-5.8287,0;.1339,-5.8352,0;3.0218,-5.5148,0;-3.9291,-2.8495,0;-2.8699,-5.6174,0;-2.0653,-.5407,0;-.8071,-7.0791,0;
Duplicates	ChEBI185884_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185884_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185884_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185884_s0.sdf