CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184178_s0 (98907)

Formula C₂₂H₂₂O₁₀

MW 446.41

InChIKey NUFNGCDVYZKSKE-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 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.0861

PSA 159.05

MR 111.441

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.72494

PM7_Total_Energy_ev -5950.95746

PM7_Electronic_Energy_ev -51152.72765

PM7_Dipole_Debye 2.30972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 401.02

PM7_COSMO_Volue_cubic_ang 485.9

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.9431283981470195

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3

InChI_3D 1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16+,18+,19+,22+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,6,5,19,7,11,10,12,9,8,17,14,16,18,13,15,20,26,27,29,23,28,30,31,25,24,32/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s16;s17;s18;s19;;d14;s9s13;s19s20;s11;s12;s16;s17;s18;s10s22;s15s20;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;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;7.752,-1.1582,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;6.9552,3.0005,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.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;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI184178_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184178_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184178_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184178_s0.sdf

Formula	C₂₂H₂₂O₁₀
MW	446.41
InChIKey	NUFNGCDVYZKSKE-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	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.0861
PSA	159.05
MR	111.441
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.72494
PM7_Total_Energy_ev	-5950.95746
PM7_Electronic_Energy_ev	-51152.72765
PM7_Dipole_Debye	2.30972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	401.02
PM7_COSMO_Volue_cubic_ang	485.9
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.9431283981470195
OPENEYE_Name	5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3
InChI_3D	1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16+,18+,19+,22+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,6,5,19,7,11,10,12,9,8,17,14,16,18,13,15,20,26,27,29,23,28,30,31,25,24,32/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s16;s17;s18;s19;;d14;s9s13;s19s20;s11;s12;s16;s17;s18;s10s22;s15s20;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;s30;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;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;7.752,-1.1582,0;7.82,2.4985,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;6.9552,3.0005,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.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;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI184178_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184178_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184178_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184178_s0.sdf