CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184541_s0 (99243)

Formula C₃₃H₃₂O₂₄

MW 812.6

InChIKey NNLQIXGUZALYSA-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 24

HB_Donor 14

HB_Acceptor 18

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.1

logP -2.7115

PSA 406.88

MR 175.591

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -904.68419

PM7_Total_Energy_ev -11570.69453

PM7_Electronic_Energy_ev -131103.90617

PM7_Dipole_Debye 2.77534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 613.34

PM7_COSMO_Volue_cubic_ang 848.18

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 3.264515155189137

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,3-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]oxycarbonyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(OC2CO)OC(=O)c3cc(c(c(c3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C33H32O24/c34-7-17-25(54-29(49)8-1-11(35)18(40)12(36)2-8)24(46)27(55-30(50)9-3-13(37)19(41)14(38)4-9)33(53-17)57-31(51)10-5-15(39)20(42)16(6-10)52-32-23(45)21(43)22(44)26(56-32)28(47)48/h1-6,17,21-27,32-46H,7H2,(H,47,48)/f/h47H

InChI_3D 1S/C33H32O24/c34-7-17-25(54-29(49)8-1-11(35)18(40)12(36)2-8)24(46)27(55-30(50)9-3-13(37)19(41)14(38)4-9)33(53-17)57-31(51)10-5-15(39)20(42)16(6-10)52-32-23(45)21(43)22(44)26(56-32)28(47)48/h1-6,17,21-27,32-46H,7H2,(H,47,48)/t17-,21+,22-,23+,24+,25-,26-,27+,32+,33+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,18,25,24,28,26,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,37,48,34,35,36,54,39,55,56,38,57/E:(1,2)(3,4)(11,12)(13,14)(35,36)(37,38)(47,48)/F:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,18,25,24,28,26,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,48,37,34,35,36,54,39,55,56,38,57/E:(1,2)(3,4)(11,12)(13,14)(35,36)(37,38)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s23;s24;;s26;s25;s26;s27;s28;s29;s30;d19;d20;d21;d22;s23s31;s30s32;s10;s11;s12;s13;s14;s16;s17;s18;s22;s24;s25;s26;s28;s33;s15s31;s19s27;s20s29;s21s32;s1;s2;s3;s4;s5;s6;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:8.2012,10.3234,0;6.5679,10.9088,0;-.4239,8.424,0;-.1192,6.7159,0;4.1732,2.96,0;2.5434,3.5551,0;7.2167,10.1478,0;.2182,7.6573,0;3.5289,3.7249,0;8.5403,11.2696,0;6.9071,11.855,0;-1.4134,8.2475,0;-1.1088,6.5394,0;3.8285,2.0158,0;2.1987,2.6108,0;7.895,12.0403,0;-1.7609,7.3043,0;2.8395,1.8364,0;6.8792,9.2064,0;1.2027,7.8329,0;3.8719,4.6642,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;4.4358,7.8755,0;5.3048,7.3806,0;.8675,.4975,0;3.5698,7.3755,0;5.3078,6.3754,0;.8675,1.5027,0;3.5728,6.3703,0;7.0297,6.6877,0;7.5258,8.4435,0;1.5429,8.7733,0;4.8569,4.8369,0;-.5734,3.2096,0;0,2.0104,0;4.4418,5.8651,0;9.5248,11.4452,0;6.2583,12.616,0;-2.0555,9.0141,0;-1.4462,5.5981,0;4.4728,1.251,0;8.2325,12.9816,0;-2.7454,7.1287,0;2.4965,.897,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.3083,9.2139,0;1.2077,-.4429,0;8.0136,6.8662,0;1.2132,2.441,0;5.8953,9.028,0;1.847,7.0682,0;3.2298,5.4309,0;8.5239,9.9415,0;6.0761,10.8189,0;-.2531,8.8939,0;.2035,6.334,0;4.6656,3.0471,0;2.223,3.9389,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;4.7557,8.2598,0;5.7975,7.2957,0;1.36,.5838,0;3.3983,7.8451,0;5.482,5.9067,0;1.3597,1.4149,0;3.0803,6.4566,0;7.1189,6.1958,0;6.9404,7.1797,0;9.8469,11.0628,0;6.4256,13.0872,0;-1.884,9.4838,0;-1.9381,5.5088,0;4.965,1.3388,0;8.7244,13.0708,0;-3.0675,7.5111,0;2.8176,.5137,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.4784,9.684,0;1.6999,-.5306,0;8.3369,6.4848,0;

Duplicates ChEBI184541_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184541_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184541_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184541_s0.sdf

Formula	C₃₃H₃₂O₂₄
MW	812.6
InChIKey	NNLQIXGUZALYSA-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	24
HB_Donor	14
HB_Acceptor	18
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.1
logP	-2.7115
PSA	406.88
MR	175.591
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-904.68419
PM7_Total_Energy_ev	-11570.69453
PM7_Electronic_Energy_ev	-131103.90617
PM7_Dipole_Debye	2.77534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	613.34
PM7_COSMO_Volue_cubic_ang	848.18
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	3.264515155189137
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,3-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]oxycarbonyl-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(OC2CO)OC(=O)c3cc(c(c(c3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)OC(=O)c5cc(c(c(c5)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C33H32O24/c34-7-17-25(54-29(49)8-1-11(35)18(40)12(36)2-8)24(46)27(55-30(50)9-3-13(37)19(41)14(38)4-9)33(53-17)57-31(51)10-5-15(39)20(42)16(6-10)52-32-23(45)21(43)22(44)26(56-32)28(47)48/h1-6,17,21-27,32-46H,7H2,(H,47,48)/f/h47H
InChI_3D	1S/C33H32O24/c34-7-17-25(54-29(49)8-1-11(35)18(40)12(36)2-8)24(46)27(55-30(50)9-3-13(37)19(41)14(38)4-9)33(53-17)57-31(51)10-5-15(39)20(42)16(6-10)52-32-23(45)21(43)22(44)26(56-32)28(47)48/h1-6,17,21-27,32-46H,7H2,(H,47,48)/t17-,21+,22-,23+,24+,25-,26-,27+,32+,33+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,18,25,24,28,26,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,37,48,34,35,36,54,39,55,56,38,57/E:(1,2)(3,4)(11,12)(13,14)(35,36)(37,38)(47,48)/F:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,18,25,24,28,26,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,48,37,34,35,36,54,39,55,56,38,57/E:(1,2)(3,4)(11,12)(13,14)(35,36)(37,38)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;s23;s24;;s26;s25;s26;s27;s28;s29;s30;d19;d20;d21;d22;s23s31;s30s32;s10;s11;s12;s13;s14;s16;s17;s18;s22;s24;s25;s26;s28;s33;s15s31;s19s27;s20s29;s21s32;s1;s2;s3;s4;s5;s6;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:8.2012,10.3234,0;6.5679,10.9088,0;-.4239,8.424,0;-.1192,6.7159,0;4.1732,2.96,0;2.5434,3.5551,0;7.2167,10.1478,0;.2182,7.6573,0;3.5289,3.7249,0;8.5403,11.2696,0;6.9071,11.855,0;-1.4134,8.2475,0;-1.1088,6.5394,0;3.8285,2.0158,0;2.1987,2.6108,0;7.895,12.0403,0;-1.7609,7.3043,0;2.8395,1.8364,0;6.8792,9.2064,0;1.2027,7.8329,0;3.8719,4.6642,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;4.4358,7.8755,0;5.3048,7.3806,0;.8675,.4975,0;3.5698,7.3755,0;5.3078,6.3754,0;.8675,1.5027,0;3.5728,6.3703,0;7.0297,6.6877,0;7.5258,8.4435,0;1.5429,8.7733,0;4.8569,4.8369,0;-.5734,3.2096,0;0,2.0104,0;4.4418,5.8651,0;9.5248,11.4452,0;6.2583,12.616,0;-2.0555,9.0141,0;-1.4462,5.5981,0;4.4728,1.251,0;8.2325,12.9816,0;-2.7454,7.1287,0;2.4965,.897,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;3.3083,9.2139,0;1.2077,-.4429,0;8.0136,6.8662,0;1.2132,2.441,0;5.8953,9.028,0;1.847,7.0682,0;3.2298,5.4309,0;8.5239,9.9415,0;6.0761,10.8189,0;-.2531,8.8939,0;.2035,6.334,0;4.6656,3.0471,0;2.223,3.9389,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;4.7557,8.2598,0;5.7975,7.2957,0;1.36,.5838,0;3.3983,7.8451,0;5.482,5.9067,0;1.3597,1.4149,0;3.0803,6.4566,0;7.1189,6.1958,0;6.9404,7.1797,0;9.8469,11.0628,0;6.4256,13.0872,0;-1.884,9.4838,0;-1.9381,5.5088,0;4.965,1.3388,0;8.7244,13.0708,0;-3.0675,7.5111,0;2.8176,.5137,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.4784,9.684,0;1.6999,-.5306,0;8.3369,6.4848,0;
Duplicates	ChEBI184541_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184541_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184541_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184541_s0.sdf