CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184983_s0 (99670)

Formula C₃₃H₃₂O₂₄

MW 812.6

InChIKey YGMXNLLBQULTFW-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 -902.78211

PM7_Total_Energy_ev -11570.75072

PM7_Electronic_Energy_ev -125850.80288

PM7_Dipole_Debye 4.07489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 648.04

PM7_COSMO_Volue_cubic_ang 846.71

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.409028774946655

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,6-dihydroxy-4-[(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)O)OC4C(C(C(C(O4)C(=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)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)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(53-29(49)8-1-11(35)18(41)12(36)2-8)23(46)27(54-30(50)9-3-13(37)19(42)14(38)4-9)33(52-17)57-31(51)10-5-15(39)24(16(40)6-10)55-32-22(45)20(43)21(44)26(56-32)28(47)48/h1-6,17,20-23,25-27,32-46H,7H2,(H,47,48)/f/h47H

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

AuxInfo 1/1/N:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,25,24,28,26,18,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,37,48,34,35,36,39,55,56,54,38,57/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(35,36)(37,38)(39,40)(47,48)/F:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,25,24,28,26,18,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,48,37,34,35,36,39,55,56,54,38,57/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(35,36)(37,38)(39,40)/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;s15;s16;s17;s22;s24;s25;s26;s28;s33;s18s31;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:12.2283,2.1813,0;11.9237,3.8894,0;6.2901,8.7187,0;4.9599,7.6047,0;3.8369,2.0128,0;3.5424,3.7226,0;11.5862,2.948,0;5.9444,7.7803,0;4.1799,2.9521,0;13.2178,2.3578,0;12.9133,4.0659,0;5.6447,9.4893,0;4.3145,8.3754,0;2.8463,1.8421,0;2.5517,3.5519,0;13.5654,3.301,0;4.6537,9.3216,0;2.1987,2.6108,0;10.6017,2.7725,0;6.5865,7.0136,0;5.1654,3.1219,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.2317,4.2301,0;8.2346,3.2301,0;.8675,.4975,0;7.3671,4.7326,0;7.3641,2.7275,0;.8675,1.5027,0;6.4966,4.23,0;8.4916,1.3891,0;10.2615,1.8321,0;7.5714,7.1863,0;5.8052,2.3533,0;-.5734,3.2096,0;0,2.0104,0;6.4907,3.2249,0;13.8599,1.5911,0;13.2507,5.0072,0;5.9904,10.4277,0;3.3301,8.1998,0;2.5034,.9027,0;1.9143,4.3224,0;14.5498,3.4765,0;4.0116,10.0883,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;8.8318,5.874,0;1.2077,-.4429,0;9.1359,.6243,0;1.2132,2.441,0;9.9574,3.5373,0;6.2435,6.0743,0;5.5111,4.0602,0;12.0575,1.7114,0;11.601,4.2713,0;6.7827,8.8043,0;4.7891,7.1348,0;4.1574,1.6289,0;3.7159,4.1915,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;8.7242,4.1437,0;8.4061,2.7604,0;1.36,.5838,0;7.6893,5.115,0;7.0442,2.3432,0;1.3597,1.4149,0;6.3265,4.7002,0;8.1092,1.0669,0;8.874,1.7112,0;13.6884,1.1214,0;13.7427,5.0964,0;6.4831,10.5126,0;3.0079,8.5822,0;2.8244,.5194,0;1.4213,4.2389,0;14.872,3.0941,0;4.1831,10.558,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;9.3243,5.9603,0;1.6999,-.5306,0;8.9658,.1541,0;

Duplicates ChEBI184983_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184983_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184983_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184983_s0.sdf

Formula	C₃₃H₃₂O₂₄
MW	812.6
InChIKey	YGMXNLLBQULTFW-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	-902.78211
PM7_Total_Energy_ev	-11570.75072
PM7_Electronic_Energy_ev	-125850.80288
PM7_Dipole_Debye	4.07489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	648.04
PM7_COSMO_Volue_cubic_ang	846.71
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.409028774946655
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2,6-dihydroxy-4-[(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)O)OC4C(C(C(C(O4)C(=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)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)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(53-29(49)8-1-11(35)18(41)12(36)2-8)23(46)27(54-30(50)9-3-13(37)19(42)14(38)4-9)33(52-17)57-31(51)10-5-15(39)24(16(40)6-10)55-32-22(45)20(43)21(44)26(56-32)28(47)48/h1-6,17,20-23,25-27,32-46H,7H2,(H,47,48)/f/h47H
InChI_3D	1S/C33H32O24/c34-7-17-25(53-29(49)8-1-11(35)18(41)12(36)2-8)23(46)27(54-30(50)9-3-13(37)19(42)14(38)4-9)33(52-17)57-31(51)10-5-15(39)24(16(40)6-10)55-32-22(45)20(43)21(44)26(56-32)28(47)48/h1-6,17,20-23,25-27,32-46H,7H2,(H,47,48)/t17-,20+,21-,22+,23+,25-,26-,27+,32+,33+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,25,24,28,26,18,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,37,48,34,35,36,39,55,56,54,38,57/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(35,36)(37,38)(39,40)(47,48)/F:1,2,3,4,5,6,33,7,8,9,10,11,12,13,14,15,30,16,17,25,24,28,26,18,27,23,29,22,19,20,21,31,32,53,40,41,42,43,44,45,46,47,50,49,52,51,48,37,34,35,36,39,55,56,54,38,57/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16)(35,36)(37,38)(39,40)/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;s15;s16;s17;s22;s24;s25;s26;s28;s33;s18s31;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:12.2283,2.1813,0;11.9237,3.8894,0;6.2901,8.7187,0;4.9599,7.6047,0;3.8369,2.0128,0;3.5424,3.7226,0;11.5862,2.948,0;5.9444,7.7803,0;4.1799,2.9521,0;13.2178,2.3578,0;12.9133,4.0659,0;5.6447,9.4893,0;4.3145,8.3754,0;2.8463,1.8421,0;2.5517,3.5519,0;13.5654,3.301,0;4.6537,9.3216,0;2.1987,2.6108,0;10.6017,2.7725,0;6.5865,7.0136,0;5.1654,3.1219,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.2317,4.2301,0;8.2346,3.2301,0;.8675,.4975,0;7.3671,4.7326,0;7.3641,2.7275,0;.8675,1.5027,0;6.4966,4.23,0;8.4916,1.3891,0;10.2615,1.8321,0;7.5714,7.1863,0;5.8052,2.3533,0;-.5734,3.2096,0;0,2.0104,0;6.4907,3.2249,0;13.8599,1.5911,0;13.2507,5.0072,0;5.9904,10.4277,0;3.3301,8.1998,0;2.5034,.9027,0;1.9143,4.3224,0;14.5498,3.4765,0;4.0116,10.0883,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;8.8318,5.874,0;1.2077,-.4429,0;9.1359,.6243,0;1.2132,2.441,0;9.9574,3.5373,0;6.2435,6.0743,0;5.5111,4.0602,0;12.0575,1.7114,0;11.601,4.2713,0;6.7827,8.8043,0;4.7891,7.1348,0;4.1574,1.6289,0;3.7159,4.1915,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;8.7242,4.1437,0;8.4061,2.7604,0;1.36,.5838,0;7.6893,5.115,0;7.0442,2.3432,0;1.3597,1.4149,0;6.3265,4.7002,0;8.1092,1.0669,0;8.874,1.7112,0;13.6884,1.1214,0;13.7427,5.0964,0;6.4831,10.5126,0;3.0079,8.5822,0;2.8244,.5194,0;1.4213,4.2389,0;14.872,3.0941,0;4.1831,10.558,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;9.3243,5.9603,0;1.6999,-.5306,0;8.9658,.1541,0;
Duplicates	ChEBI184983_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184983_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184983_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184983_s0.sdf