CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18200 (6888)

Formula C₂₂H₂₂O₁₁

MW 462.41

InChIKey KOMUHHCFAXYRPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.6

logP 0.1003

PSA 190.28

MR 113.1

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.0937

PM7_Total_Energy_ev -6246.57033

PM7_Electronic_Energy_ev -51398.93869

PM7_Dipole_Debye 8.56743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.298

PM7_COSMO_Area_square_ang 424.02

PM7_COSMO_Volue_cubic_ang 490.95

PM7_Electron_Affinity_ev 1.298

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.503457722201329

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O

InChI 1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3

InChI_3D 1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1

AuxInfo 1/0/N:21,1,2,3,13,4,22,5,9,15,11,14,10,8,20,6,7,19,12,18,17,16,32,26,23,27,31,28,30,29,33,24,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;s7;s16;s17;s18;s19;;s20;d15;s8s14;s16s20;s9;s11;s12;s17;s18;s19;s22;s10s21;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;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;7.8206,1.4931,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;

Duplicates ChEBI18200

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18200.sdf

Formula	C₂₂H₂₂O₁₁
MW	462.41
InChIKey	KOMUHHCFAXYRPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.6
logP	0.1003
PSA	190.28
MR	113.1
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.0937
PM7_Total_Energy_ev	-6246.57033
PM7_Electronic_Energy_ev	-51398.93869
PM7_Dipole_Debye	8.56743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.298
PM7_COSMO_Area_square_ang	424.02
PM7_COSMO_Volue_cubic_ang	490.95
PM7_Electron_Affinity_ev	1.298
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.503457722201329
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O
InChI	1/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3
InChI_3D	1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
AuxInfo	1/0/N:21,1,2,3,13,4,22,5,9,15,11,14,10,8,20,6,7,19,12,18,17,16,32,26,23,27,31,28,30,29,33,24,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;s7;s16;s17;s18;s19;;s20;d15;s8s14;s16s20;s9;s11;s12;s17;s18;s19;s22;s10s21;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;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;7.8206,1.4931,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;-5.2348,-.1395,0;
Duplicates	ChEBI18200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18200.sdf