CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37645 (12137)

Formula C₃₃H₃₄O₂₄

MW 814.62

InChIKey AEYXZGCDWDUIKX-PQQHDCCSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 23

Unbranched_Chain 1

Chiral_Centers 15

ONatoms 24

HB_Donor 13

HB_Acceptor 17

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -3.51

logP -4.6703

PSA 399.79

MR 174.47

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -918.13688

PM7_Total_Energy_ev -11597.56151

PM7_Electronic_Energy_ev -129521.21765

PM7_Dipole_Debye 6.87445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 637.58

PM7_COSMO_Volue_cubic_ang 829.02

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 3.213817451028705

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]1O)C(=O)O

InChI 1/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/f/h45,47,49H

InChI_3D 1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,25,26,22,23,24,27,28,29,19,20,21,30,16,17,18,31,32,33,42,43,34,50,51,47,48,49,52,53,54,35,44,36,45,37,46,56,38,55,39,40,41,57/E:(45,46)(47,48)(49,50)/F:1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,25,26,22,23,24,27,28,29,19,20,21,30,16,17,18,31,32,33,42,43,34,50,51,47,48,49,52,53,54,44,35,45,36,46,37,56,38,55,39,40,41,57/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;d15;d16;d17;d18;s8s14;s19s31;s20s32;s21s33;s10;s12;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s9s31;s11s33;s30s32;s1;s2;s3;s4;s5;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/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;9.2236,3.8451,0;-5.6497,3.7887,0;-2.0881,-2.0854,0;8.5732,4.6048,0;-5.0009,4.5497,0;-2.083,-.3354,0;8.2237,5.5473,0;-4.6534,5.4929,0;-3.0731,-.509,0;7.2374,5.7121,0;-3.6674,5.6599,0;-3.713,.2595,0;6.597,4.9441,0;-3.0254,4.8932,0;-3.3728,1.1999,0;6.9464,4.0016,0;-3.3729,3.9499,0;-2.3827,1.3736,0;2.5998,-1.5032,0;8.8909,2.9021,0;-5.315,2.8464,0;-1.2235,-2.5879,0;2.6052,1.5109,0;7.9363,3.8271,0;-4.3624,3.7734,0;-1.7328,.6068,0;6.9541,.9939,0;.8675,-1.4978,0;10.2066,4.0286,0;-6.6331,3.9701,0;-2.9556,-2.5828,0;8.2099,7.2972,0;-4.6432,7.2429,0;-4.5911,-1.3796,0;5.7175,6.5795,0;-2.1493,6.5304,0;-4.579,.7595,0;5.7335,4.4397,0;-1.5124,4.0137,0;6.9485,3.0016,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;9.0042,4.8582,0;-5.4324,4.8022,0;-1.591,-.4246,0;8.7155,5.6375,0;-5.1454,5.5822,0;-2.903,-.9792,0;7.4051,6.1832,0;-3.8361,6.1306,0;-4.0351,-.1229,0;6.274,5.3258,0;-2.7032,5.2756,0;-3.8653,1.2863,0;6.4544,3.9128,0;-2.8806,3.8622,0;-2.5542,1.8432,0;7.3874,1.2435,0;.4343,-1.7476,0;10.5318,3.6488,0;-6.9575,3.5896,0;-2.957,-3.0828,0;8.6409,7.5506,0;-5.0747,7.4954,0;-4.5926,-1.8796,0;5.715,7.0795,0;-2.1478,7.0304,0;-5.012,.5095,0;5.2992,4.6875,0;-1.0787,4.2624,0;

Duplicates ChEBI37645

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37645.sdf

Formula	C₃₃H₃₄O₂₄
MW	814.62
InChIKey	AEYXZGCDWDUIKX-PQQHDCCSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	23
Unbranched_Chain	1
Chiral_Centers	15
ONatoms	24
HB_Donor	13
HB_Acceptor	17
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-3.51
logP	-4.6703
PSA	399.79
MR	174.47
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-918.13688
PM7_Total_Energy_ev	-11597.56151
PM7_Electronic_Energy_ev	-129521.21765
PM7_Dipole_Debye	6.87445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	637.58
PM7_COSMO_Volue_cubic_ang	829.02
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	3.213817451028705
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]1O)C(=O)O
InChI	1/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/f/h45,47,49H
InChI_3D	1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,25,26,22,23,24,27,28,29,19,20,21,30,16,17,18,31,32,33,42,43,34,50,51,47,48,49,52,53,54,35,44,36,45,37,46,56,38,55,39,40,41,57/E:(45,46)(47,48)(49,50)/F:1,2,3,5,4,13,6,11,10,12,15,9,14,8,7,25,26,22,23,24,27,28,29,19,20,21,30,16,17,18,31,32,33,42,43,34,50,51,47,48,49,52,53,54,44,35,45,36,46,37,56,38,55,39,40,41,57/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;d15;d16;d17;d18;s8s14;s19s31;s20s32;s21s33;s10;s12;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s9s31;s11s33;s30s32;s1;s2;s3;s4;s5;s13;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/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;9.2236,3.8451,0;-5.6497,3.7887,0;-2.0881,-2.0854,0;8.5732,4.6048,0;-5.0009,4.5497,0;-2.083,-.3354,0;8.2237,5.5473,0;-4.6534,5.4929,0;-3.0731,-.509,0;7.2374,5.7121,0;-3.6674,5.6599,0;-3.713,.2595,0;6.597,4.9441,0;-3.0254,4.8932,0;-3.3728,1.1999,0;6.9464,4.0016,0;-3.3729,3.9499,0;-2.3827,1.3736,0;2.5998,-1.5032,0;8.8909,2.9021,0;-5.315,2.8464,0;-1.2235,-2.5879,0;2.6052,1.5109,0;7.9363,3.8271,0;-4.3624,3.7734,0;-1.7328,.6068,0;6.9541,.9939,0;.8675,-1.4978,0;10.2066,4.0286,0;-6.6331,3.9701,0;-2.9556,-2.5828,0;8.2099,7.2972,0;-4.6432,7.2429,0;-4.5911,-1.3796,0;5.7175,6.5795,0;-2.1493,6.5304,0;-4.579,.7595,0;5.7335,4.4397,0;-1.5124,4.0137,0;6.9485,3.0016,0;-1.5182,1.8762,0;-3.3728,2.9499,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;9.0042,4.8582,0;-5.4324,4.8022,0;-1.591,-.4246,0;8.7155,5.6375,0;-5.1454,5.5822,0;-2.903,-.9792,0;7.4051,6.1832,0;-3.8361,6.1306,0;-4.0351,-.1229,0;6.274,5.3258,0;-2.7032,5.2756,0;-3.8653,1.2863,0;6.4544,3.9128,0;-2.8806,3.8622,0;-2.5542,1.8432,0;7.3874,1.2435,0;.4343,-1.7476,0;10.5318,3.6488,0;-6.9575,3.5896,0;-2.957,-3.0828,0;8.6409,7.5506,0;-5.0747,7.4954,0;-4.5926,-1.8796,0;5.715,7.0795,0;-2.1478,7.0304,0;-5.012,.5095,0;5.2992,4.6875,0;-1.0787,4.2624,0;
Duplicates	ChEBI37645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37645.sdf