CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9112 (4098)

Formula C₄₂H₃₈O₂₀

MW 862.75

InChIKey IPQVTOJGNYVQEO-QFRJJNLZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 62

Number_Rings 8

Number_Bonds 107

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 12

HB_Acceptor 16

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP -1.0956

PSA 347.96

MR 202.796

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -736.60314

PM7_Total_Energy_ev -11576.60616

PM7_Electronic_Energy_ev -141825.38451

PM7_Dipole_Debye 7.67578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -1.765

PM7_COSMO_Area_square_ang 666.42

PM7_COSMO_Volue_cubic_ang 929

PM7_Electron_Affinity_ev 1.765

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -5.6875

PM7_Electronigativity_ev 5.6875

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 4.1233468769917145

OPENEYE_Name (9~{R})-9-[(9~{R})-2-carboxy-4-hydroxy-10-oxo-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9~{H}-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9~{H}-anthracene-2-carboxylic acid

SMILES c1cc2c(c(c1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)c4c(cc(cc4O)C(=O)O)C2C5c6cccc(c6C(=O)c7c5cc(cc7O)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/f/h55,57H

InChI_3D 1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,41,42,15,16,17,18,19,20,23,24,21,22,37,38,29,30,13,14,11,12,33,34,25,26,31,32,35,36,27,28,39,40,59,60,49,50,55,56,43,44,53,54,57,58,45,51,46,52,61,62,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56,57,58)(59,60)(61,62)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,41,42,15,16,17,18,19,20,23,24,21,22,37,38,29,30,13,14,11,12,33,34,25,26,31,32,35,36,27,28,39,40,59,60,49,50,55,56,43,44,53,54,57,58,51,45,52,46,61,62,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,57)(56,58)(59,60)(61,62)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;;;d7s9;d8s10;s3d11;s4d12;s7d13;s8d14;d5s11;d6s12;d9s13;d10s14;s11s13;s12s14;s15;s16;s17s19;s18s20s29;;;s31;s32;s31;s32;s33;s34;s35;s36;s37;s38;d25;d26;d27;d28;s37s39;s38s40;s23;s24;s27;s28;s31;s32;s33;s34;s35;s36;s41;s42;s21s39;s22s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:3.8274,2.0102,0;5.453,6.4219,0;4.1808,2.9516,0;5.0996,5.4805,0;2.8364,1.8398,0;6.4441,6.5923,0;3.5937,6.3752,0;5.6868,2.0569,0;1.9528,6.9802,0;7.3276,1.4519,0;2.542,3.5518,0;6.7384,4.8803,0;2.2474,5.2633,0;7.033,3.1688,0;2.9464,7.1507,0;6.334,1.2815,0;3.5333,3.7209,0;5.7472,4.7112,0;3.241,5.4339,0;6.0395,2.9983,0;2.1987,2.6108,0;7.0818,5.8213,0;1.6065,6.0343,0;7.6739,2.3979,0;1.9035,4.3214,0;7.377,4.1107,0;3.2918,8.0891,0;5.9886,.343,0;3.886,4.6597,0;5.3944,3.7725,0;;9.2805,8.4321,0;-.8675,.4975,0;10.148,7.9346,0;.8675,.4975,0;8.413,7.9346,0;-.8675,1.5027,0;10.148,6.9294,0;.8675,1.5027,0;8.413,6.9294,0;-1.4725,3.1448,0;10.753,5.2873,0;.9181,4.151,0;8.3624,4.2811,0;2.6518,8.8575,0;6.6286,-.4254,0;0,2.0104,0;9.2805,6.4217,0;.6211,5.8638,0;8.6593,2.5683,0;4.2773,8.2592,0;5.0032,.1729,0;1.1236,-1.3417,0;8.1569,9.7738,0;-1.4629,-1.1481,0;10.7433,9.5802,0;1.8525,.6702,0;7.428,7.7619,0;-1.8182,4.0831,0;11.0987,4.349,0;1.2132,2.441,0;8.0672,5.9911,0;4.1461,1.6249,0;5.1344,6.8072,0;4.6736,3.0363,0;4.6069,5.3958,0;2.6627,1.371,0;6.6178,7.0612,0;4.0866,6.4591,0;5.1939,1.973,0;1.6327,7.3643,0;7.6478,1.0678,0;4.2096,5.0408,0;5.0708,3.3913,0;-.321,-.3833,0;9.6015,8.8155,0;-1.36,.5838,0;10.6404,7.8483,0;1.0376,.0273,0;8.2429,8.4048,0;-1.3597,1.4149,0;10.6402,7.0172,0;1.3597,1.4149,0;7.9207,7.0172,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.2221,5.4602,0;10.2838,5.1145,0;.301,6.2479,0;8.9795,2.1843,0;4.45,8.7284,0;4.8305,-.2963,0;.9521,-1.8113,0;8.3283,10.2435,0;-1.9551,-1.2359,0;11.2355,9.668,0;2.1735,.2869,0;7.107,8.1453,0;-2.311,4.168,0;11.5914,4.2641,0;

Duplicates ChEBI9112;ChEBI34975

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9112.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9112.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9112.sdf

Formula	C₄₂H₃₈O₂₀
MW	862.75
InChIKey	IPQVTOJGNYVQEO-QFRJJNLZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	62
Number_Rings	8
Number_Bonds	107
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	12
HB_Acceptor	16
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	-1.0956
PSA	347.96
MR	202.796
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-736.60314
PM7_Total_Energy_ev	-11576.60616
PM7_Electronic_Energy_ev	-141825.38451
PM7_Dipole_Debye	7.67578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-1.765
PM7_COSMO_Area_square_ang	666.42
PM7_COSMO_Volue_cubic_ang	929
PM7_Electron_Affinity_ev	1.765
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-5.6875
PM7_Electronigativity_ev	5.6875
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	4.1233468769917145
OPENEYE_Name	(9~{R})-9-[(9~{R})-2-carboxy-4-hydroxy-10-oxo-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9~{H}-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9~{H}-anthracene-2-carboxylic acid
SMILES	c1cc2c(c(c1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)c4c(cc(cc4O)C(=O)O)C2C5c6cccc(c6C(=O)c7c5cc(cc7O)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/f/h55,57H
InChI_3D	1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,41,42,15,16,17,18,19,20,23,24,21,22,37,38,29,30,13,14,11,12,33,34,25,26,31,32,35,36,27,28,39,40,59,60,49,50,55,56,43,44,53,54,57,58,45,51,46,52,61,62,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56,57,58)(59,60)(61,62)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,41,42,15,16,17,18,19,20,23,24,21,22,37,38,29,30,13,14,11,12,33,34,25,26,31,32,35,36,27,28,39,40,59,60,49,50,55,56,43,44,53,54,57,58,51,45,52,46,61,62,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,57)(56,58)(59,60)(61,62)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;;;d7s9;d8s10;s3d11;s4d12;s7d13;s8d14;d5s11;d6s12;d9s13;d10s14;s11s13;s12s14;s15;s16;s17s19;s18s20s29;;;s31;s32;s31;s32;s33;s34;s35;s36;s37;s38;d25;d26;d27;d28;s37s39;s38s40;s23;s24;s27;s28;s31;s32;s33;s34;s35;s36;s41;s42;s21s39;s22s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s41;s42;s42;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:3.8274,2.0102,0;5.453,6.4219,0;4.1808,2.9516,0;5.0996,5.4805,0;2.8364,1.8398,0;6.4441,6.5923,0;3.5937,6.3752,0;5.6868,2.0569,0;1.9528,6.9802,0;7.3276,1.4519,0;2.542,3.5518,0;6.7384,4.8803,0;2.2474,5.2633,0;7.033,3.1688,0;2.9464,7.1507,0;6.334,1.2815,0;3.5333,3.7209,0;5.7472,4.7112,0;3.241,5.4339,0;6.0395,2.9983,0;2.1987,2.6108,0;7.0818,5.8213,0;1.6065,6.0343,0;7.6739,2.3979,0;1.9035,4.3214,0;7.377,4.1107,0;3.2918,8.0891,0;5.9886,.343,0;3.886,4.6597,0;5.3944,3.7725,0;;9.2805,8.4321,0;-.8675,.4975,0;10.148,7.9346,0;.8675,.4975,0;8.413,7.9346,0;-.8675,1.5027,0;10.148,6.9294,0;.8675,1.5027,0;8.413,6.9294,0;-1.4725,3.1448,0;10.753,5.2873,0;.9181,4.151,0;8.3624,4.2811,0;2.6518,8.8575,0;6.6286,-.4254,0;0,2.0104,0;9.2805,6.4217,0;.6211,5.8638,0;8.6593,2.5683,0;4.2773,8.2592,0;5.0032,.1729,0;1.1236,-1.3417,0;8.1569,9.7738,0;-1.4629,-1.1481,0;10.7433,9.5802,0;1.8525,.6702,0;7.428,7.7619,0;-1.8182,4.0831,0;11.0987,4.349,0;1.2132,2.441,0;8.0672,5.9911,0;4.1461,1.6249,0;5.1344,6.8072,0;4.6736,3.0363,0;4.6069,5.3958,0;2.6627,1.371,0;6.6178,7.0612,0;4.0866,6.4591,0;5.1939,1.973,0;1.6327,7.3643,0;7.6478,1.0678,0;4.2096,5.0408,0;5.0708,3.3913,0;-.321,-.3833,0;9.6015,8.8155,0;-1.36,.5838,0;10.6404,7.8483,0;1.0376,.0273,0;8.2429,8.4048,0;-1.3597,1.4149,0;10.6402,7.0172,0;1.3597,1.4149,0;7.9207,7.0172,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.2221,5.4602,0;10.2838,5.1145,0;.301,6.2479,0;8.9795,2.1843,0;4.45,8.7284,0;4.8305,-.2963,0;.9521,-1.8113,0;8.3283,10.2435,0;-1.9551,-1.2359,0;11.2355,9.668,0;2.1735,.2869,0;7.107,8.1453,0;-2.311,4.168,0;11.5914,4.2641,0;
Duplicates	ChEBI9112;ChEBI34975
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9112.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9112.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9112.sdf