CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179277_s0 (95290)

Formula C₂₂H₂₂O₈

MW 414.41

InChIKey QAHBZNNBXKMITG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.5231

PSA 125.68

MR 105.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.63923

PM7_Total_Energy_ev -5360.08668

PM7_Electronic_Energy_ev -43301.48174

PM7_Dipole_Debye 2.39255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 400.51

PM7_COSMO_Volue_cubic_ang 470.61

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.323532479680041

OPENEYE_Name (2~{Z})-2-[(4-hydroxyphenyl)methylene]-7-methyl-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzofuran-3-one

SMILES c1cc(c(c2c1C(=O)C(=Cc3ccc(cc3)O)O2)C)OC4C(C(C(C(O4)C)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccc2c(c1C)O/C(=Cc1ccc(cc1)O)/C2=O

InChI 1/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3

InChI_3D 1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/b16-9-/t11-,17+,19+,20+,22+/m1/s1

AuxInfo 1/0/N:21,22,2,3,5,6,1,4,15,9,19,8,11,7,12,14,17,13,16,18,10,20,26,28,23,27,29,25,24,30/E:(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s13;s8w14;;s16;s16;s17;s18;s9;s19;d13;s10s14;s19s20;s11;s16;s17;s18;s12s20;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:.868,-.4978,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;1.736,-.0012,0;4.7857,1.3684,0;.868,1.5138,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;-3.3584,.396,0;-3.7096,1.3323,0;-2.3729,.2262,0;-3.0688,2.1067,0;-1.732,1.0007,0;.868,2.5138,0;-2.4881,3.7576,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.0768,1.9449,0;6.2908,3.9756,0;-3.348,-1.354,0;-5.2174,.4439,0;-1.5039,-.2686,0;-.8675,1.5032,0;.8677,-.9978,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;4.5358,.0694,0;-3.8501,.3053,0;-4.034,1.7128,0;-2.5415,-.2445,0;-3.504,2.3529,0;-1.4088,.6192,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;-2.9597,3.9235,0;-2.0164,3.5917,0;-2.3222,4.2293,0;6.7908,3.9756,0;-3.7795,-1.6066,0;-5.6526,.6901,0;-1.5009,-.7686,0;

Duplicates ChEBI179277_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179277_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179277_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179277_s0.sdf

Formula	C₂₂H₂₂O₈
MW	414.41
InChIKey	QAHBZNNBXKMITG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.5231
PSA	125.68
MR	105.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.63923
PM7_Total_Energy_ev	-5360.08668
PM7_Electronic_Energy_ev	-43301.48174
PM7_Dipole_Debye	2.39255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	400.51
PM7_COSMO_Volue_cubic_ang	470.61
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.323532479680041
OPENEYE_Name	(2~{Z})-2-[(4-hydroxyphenyl)methylene]-7-methyl-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzofuran-3-one
SMILES	c1cc(c(c2c1C(=O)C(=Cc3ccc(cc3)O)O2)C)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccc2c(c1C)O/C(=Cc1ccc(cc1)O)/C2=O
InChI	1/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3
InChI_3D	1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/b16-9-/t11-,17+,19+,20+,22+/m1/s1
AuxInfo	1/0/N:21,22,2,3,5,6,1,4,15,9,19,8,11,7,12,14,17,13,16,18,10,20,26,28,23,27,29,25,24,30/E:(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s13;s8w14;;s16;s16;s17;s18;s9;s19;d13;s10s14;s19s20;s11;s16;s17;s18;s12s20;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:.868,-.4978,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;1.736,-.0012,0;4.7857,1.3684,0;.868,1.5138,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;-3.3584,.396,0;-3.7096,1.3323,0;-2.3729,.2262,0;-3.0688,2.1067,0;-1.732,1.0007,0;.868,2.5138,0;-2.4881,3.7576,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.0768,1.9449,0;6.2908,3.9756,0;-3.348,-1.354,0;-5.2174,.4439,0;-1.5039,-.2686,0;-.8675,1.5032,0;.8677,-.9978,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;4.5358,.0694,0;-3.8501,.3053,0;-4.034,1.7128,0;-2.5415,-.2445,0;-3.504,2.3529,0;-1.4088,.6192,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;-2.9597,3.9235,0;-2.0164,3.5917,0;-2.3222,4.2293,0;6.7908,3.9756,0;-3.7795,-1.6066,0;-5.6526,.6901,0;-1.5009,-.7686,0;
Duplicates	ChEBI179277_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179277_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179277_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179277_s0.sdf