CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188944_s0 (103222)

Formula C₃₄H₄₀O₂₀

MW 768.68

InChIKey OOGIDZPKFNWDHP-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 20

HB_Donor 9

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.71

logP -3.1215

PSA 307.12

MR 170.592

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -759.69161

PM7_Total_Energy_ev -10620.54345

PM7_Electronic_Energy_ev -112070.67061

PM7_Dipole_Debye 8.13689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 684.07

PM7_COSMO_Volue_cubic_ang 837.33

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.555004005493248

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R})-2-[4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S})-4-acetoxy-3-hydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-4-oxo-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)OC(=O)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@]([C@@H]1O)(CO)OC(=O)C

InChI 1/C34H40O20/c1-13(37)54-34(11-36)12-47-33(29(34)44)53-28-24(41)22(39)21(10-35)51-32(28)48-15-4-2-14(3-5-15)19-9-18(38)17-7-6-16(8-20(17)50-19)49-31-26(43)23(40)25(42)27(52-31)30(45)46/h2-8,19,21-29,31-33,35-36,39-44H,9-12H2,1H3,(H,45,46)/f/h45H

InChI_3D 1S/C34H40O20/c1-13(37)54-34(11-36)12-47-33(29(34)44)53-28-24(41)22(39)21(10-35)51-32(28)48-15-4-2-14(3-5-15)19-9-18(38)17-7-6-16(8-20(17)50-19)49-31-26(43)23(40)25(42)27(52-31)30(45)46/h2-8,19,21-29,31-33,35-36,39-44H,9-12H2,1H3,(H,45,46)/t19-,21-,22+,23+,24-,25-,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1

AuxInfo 1/1/N:32,2,3,5,6,4,1,7,16,33,34,17,15,9,11,12,8,13,18,10,27,23,21,22,20,24,19,25,26,14,28,29,30,31,49,50,37,35,46,44,45,43,47,48,36,42,39,51,52,38,41,40,54,53/E:(2,3)(4,5)(45,46)/F:32,2,3,5,6,4,1,7,16,33,34,17,15,9,11,12,8,13,18,10,27,23,21,22,20,24,19,25,26,14,28,29,30,31,49,50,37,35,46,44,45,43,47,48,42,36,39,51,52,38,41,40,54,53/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;;s13;;s9s16;s14;s19;s20;;s22;s21;s22;;s23;s24;s25;s26;s17s26;s15;s27;s31;d13;d14;d15;s10s18;s17s30;s19s28;s27s29;s14;s20;s21;s22;s23;s24;s26;s33;s34;s11s29;s12s28;s15s31;s25s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s34;s34;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:.868,-.4978,0;4.8077,2.1103,0;3.179,2.7081,0;;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;-2.737,3.0499,0;8.3051,10.4427,0;3.4761,-.0036,0;5.2388,9.2354,0;3.4774,1.0034,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;7.8379,5.6456,0;7.8421,4.6456,0;-2.3728,.226,0;6.9727,6.147,0;6.5166,8.2365,0;6.9722,4.1419,0;-1.732,1.0005,0;6.1028,5.6433,0;5.6867,7.6788,0;6.2397,9.1989,0;9.2899,10.6164,0;8.1014,2.8049,0;6.1189,10.9447,0;2.5999,-1.5032,0;-1.7542,3.2342,0;7.6622,11.2087,0;2.6052,1.5109,0;4.8957,8.2912,0;-2.0768,1.9447,0;6.0981,4.6382,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;8.436,7.2902,0;9.5645,4.9549,0;-1.5038,-.2688,0;7.4438,8.6111,0;8.7466,2.041,0;6.0499,11.9424,0;5.1175,5.4723,0;-.8675,1.5031,0;7.9631,9.5029,0;6.3297,6.9129,0;.8677,-.9978,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;4.7537,9.3565,0;5.3088,9.7305,0;3.9696,.9156,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;8.3305,5.5599,0;8.0141,4.1761,0;-2.5415,-.2447,0;7.2944,6.5298,0;6.751,7.7948,0;6.6528,3.7572,0;-1.4088,.6191,0;5.9321,6.1133,0;5.3402,7.3183,0;9.203,11.1088,0;9.3767,10.124,0;9.7823,10.7033,0;8.4834,3.1275,0;7.7194,2.4823,0;5.6201,10.9102,0;6.6177,10.9793,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;8.9284,7.3772,0;9.8871,4.5729,0;-1.5008,-.7688,0;7.8378,8.3033,0;9.2388,2.1294,0;5.6007,12.1619,0;

Duplicates ChEBI188944_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188944_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188944_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188944_s0.sdf

Formula	C₃₄H₄₀O₂₀
MW	768.68
InChIKey	OOGIDZPKFNWDHP-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	20
HB_Donor	9
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.71
logP	-3.1215
PSA	307.12
MR	170.592
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-759.69161
PM7_Total_Energy_ev	-10620.54345
PM7_Electronic_Energy_ev	-112070.67061
PM7_Dipole_Debye	8.13689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	684.07
PM7_COSMO_Volue_cubic_ang	837.33
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.555004005493248
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[(2~{R})-2-[4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S})-4-acetoxy-3-hydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-4-oxo-chroman-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)OC(=O)C)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@]([C@@H]1O)(CO)OC(=O)C
InChI	1/C34H40O20/c1-13(37)54-34(11-36)12-47-33(29(34)44)53-28-24(41)22(39)21(10-35)51-32(28)48-15-4-2-14(3-5-15)19-9-18(38)17-7-6-16(8-20(17)50-19)49-31-26(43)23(40)25(42)27(52-31)30(45)46/h2-8,19,21-29,31-33,35-36,39-44H,9-12H2,1H3,(H,45,46)/f/h45H
InChI_3D	1S/C34H40O20/c1-13(37)54-34(11-36)12-47-33(29(34)44)53-28-24(41)22(39)21(10-35)51-32(28)48-15-4-2-14(3-5-15)19-9-18(38)17-7-6-16(8-20(17)50-19)49-31-26(43)23(40)25(42)27(52-31)30(45)46/h2-8,19,21-29,31-33,35-36,39-44H,9-12H2,1H3,(H,45,46)/t19-,21-,22+,23+,24-,25-,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1
AuxInfo	1/1/N:32,2,3,5,6,4,1,7,16,33,34,17,15,9,11,12,8,13,18,10,27,23,21,22,20,24,19,25,26,14,28,29,30,31,49,50,37,35,46,44,45,43,47,48,36,42,39,51,52,38,41,40,54,53/E:(2,3)(4,5)(45,46)/F:32,2,3,5,6,4,1,7,16,33,34,17,15,9,11,12,8,13,18,10,27,23,21,22,20,24,19,25,26,14,28,29,30,31,49,50,37,35,46,44,45,43,47,48,42,36,39,51,52,38,41,40,54,53/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;;s13;;s9s16;s14;s19;s20;;s22;s21;s22;;s23;s24;s25;s26;s17s26;s15;s27;s31;d13;d14;d15;s10s18;s17s30;s19s28;s27s29;s14;s20;s21;s22;s23;s24;s26;s33;s34;s11s29;s12s28;s15s31;s25s30;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s34;s34;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:.868,-.4978,0;4.8077,2.1103,0;3.179,2.7081,0;;5.1541,3.054,0;3.5253,3.6518,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;-2.737,3.0499,0;8.3051,10.4427,0;3.4761,-.0036,0;5.2388,9.2354,0;3.4774,1.0034,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;7.8379,5.6456,0;7.8421,4.6456,0;-2.3728,.226,0;6.9727,6.147,0;6.5166,8.2365,0;6.9722,4.1419,0;-1.732,1.0005,0;6.1028,5.6433,0;5.6867,7.6788,0;6.2397,9.1989,0;9.2899,10.6164,0;8.1014,2.8049,0;6.1189,10.9447,0;2.5999,-1.5032,0;-1.7542,3.2342,0;7.6622,11.2087,0;2.6052,1.5109,0;4.8957,8.2912,0;-2.0768,1.9447,0;6.0981,4.6382,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;8.436,7.2902,0;9.5645,4.9549,0;-1.5038,-.2688,0;7.4438,8.6111,0;8.7466,2.041,0;6.0499,11.9424,0;5.1175,5.4723,0;-.8675,1.5031,0;7.9631,9.5029,0;6.3297,6.9129,0;.8677,-.9978,0;5.1275,1.726,0;2.6865,2.6219,0;-.4327,-.2506,0;5.6469,3.138,0;3.2038,4.0347,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;4.7537,9.3565,0;5.3088,9.7305,0;3.9696,.9156,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;8.3305,5.5599,0;8.0141,4.1761,0;-2.5415,-.2447,0;7.2944,6.5298,0;6.751,7.7948,0;6.6528,3.7572,0;-1.4088,.6191,0;5.9321,6.1133,0;5.3402,7.3183,0;9.203,11.1088,0;9.3767,10.124,0;9.7823,10.7033,0;8.4834,3.1275,0;7.7194,2.4823,0;5.6201,10.9102,0;6.6177,10.9793,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;8.9284,7.3772,0;9.8871,4.5729,0;-1.5008,-.7688,0;7.8378,8.3033,0;9.2388,2.1294,0;5.6007,12.1619,0;
Duplicates	ChEBI188944_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188944_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188944_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188944_s0.sdf