CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182134 (97384)

Formula C₂₅H₂₆O₁₀

MW 486.47

InChIKey LKLNNJGYAYDANM-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.24

logP 1.2131

PSA 181.82

MR 121.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.77048

PM7_Total_Energy_ev -6375.84274

PM7_Electronic_Energy_ev -54802.03303

PM7_Dipole_Debye 2.52254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -2.142

PM7_COSMO_Area_square_ang 450.96

PM7_COSMO_Volue_cubic_ang 539.92

PM7_Electron_Affinity_ev 2.142

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -5.9005

PM7_Electronigativity_ev 5.9005

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 4.631621690834109

OPENEYE_Name (3~{R})-4-[6-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-1,5-dihydroxy-9,10-dioxo-2-anthryl]-3-hydroxy-3-methyl-butanoic acid

SMILES c1cc(c(c2c1C(=O)c3c(ccc(c3O)CC(C)(CC(=O)O)O)C2=O)O)C4CC(C(C(O4)C)O)O

Canonical_SMILES OC(=O)C[C@@](Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)(O)C

InChI 1/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/t10-,15-,16-,20-,25-/m1/s1

AuxInfo 1/1/N:21,22,4,2,3,1,16,23,24,20,10,9,6,5,18,17,15,8,7,19,12,11,13,14,25,33,28,32,34,31,30,26,27,35,29/E:(27,28)/F:21,22,4,2,3,1,16,23,24,20,10,9,6,5,18,17,15,8,7,19,12,11,13,14,25,33,32,28,34,31,30,26,27,35,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5s8;s6s7;;;s9s16;s16;s18;s19;s20;;s10;s15;s22s23s24;d13;d14;d15;s17s20;s11;s12;s15;s18;s19;s25;s1;s2;s3;s4;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;/rC:-3.9229,.0694,0;-6.5003,3.1495,0;-2.9337,.2503,0;-7.4926,2.9764,0;-4.5652,.8431,0;-5.8552,2.382,0;-4.223,1.7887,0;-6.1992,1.4344,0;-2.5903,1.1954,0;-7.8365,2.0287,0;-3.236,1.9597,0;-7.1881,1.2543,0;-5.5516,.6624,0;-4.8672,2.5535,0;-11.7758,1.3345,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-9.9797,2.6665,0;-8.8214,1.8552,0;-10.791,1.5081,0;-9.8062,1.6816,0;-5.8906,-.2784,0;-4.5248,3.4931,0;-12.4185,2.1006,0;0,2.0104,0;-2.8942,2.8995,0;-7.528,.3138,0;-12.1179,.3949,0;1.1236,-1.3417,0;2.5912,.7997,0;-9.6326,.6968,0;-4.0936,-.4005,0;-6.329,3.6192,0;-2.611,-.1316,0;-7.8139,3.3595,0;-1.0376,.0273,0;-1.36,.5838,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-10.4722,2.5797,0;-9.4873,2.7532,0;-10.0665,3.1589,0;-8.7346,1.3628,0;-8.9081,2.3476,0;-10.8778,2.0005,0;-10.7042,1.0157,0;-3.2157,3.2824,0;-7.2058,-.0685,0;-12.6103,.3081,0;.9521,-1.8113,0;2.9122,.4164,0;-9.1628,.5258,0;

Duplicates ChEBI182134

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182134.sdf

Formula	C₂₅H₂₆O₁₀
MW	486.47
InChIKey	LKLNNJGYAYDANM-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.24
logP	1.2131
PSA	181.82
MR	121.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.77048
PM7_Total_Energy_ev	-6375.84274
PM7_Electronic_Energy_ev	-54802.03303
PM7_Dipole_Debye	2.52254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-2.142
PM7_COSMO_Area_square_ang	450.96
PM7_COSMO_Volue_cubic_ang	539.92
PM7_Electron_Affinity_ev	2.142
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-5.9005
PM7_Electronigativity_ev	5.9005
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	4.631621690834109
OPENEYE_Name	(3~{R})-4-[6-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-1,5-dihydroxy-9,10-dioxo-2-anthryl]-3-hydroxy-3-methyl-butanoic acid
SMILES	c1cc(c(c2c1C(=O)c3c(ccc(c3O)CC(C)(CC(=O)O)O)C2=O)O)C4CC(C(C(O4)C)O)O
Canonical_SMILES	OC(=O)C[C@@](Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)(O)C
InChI	1/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H26O10/c1-10-20(29)15(26)7-16(35-10)12-5-6-14-19(22(12)31)24(33)13-4-3-11(21(30)18(13)23(14)32)8-25(2,34)9-17(27)28/h3-6,10,15-16,20,26,29-31,34H,7-9H2,1-2H3,(H,27,28)/t10-,15-,16-,20-,25-/m1/s1
AuxInfo	1/1/N:21,22,4,2,3,1,16,23,24,20,10,9,6,5,18,17,15,8,7,19,12,11,13,14,25,33,28,32,34,31,30,26,27,35,29/E:(27,28)/F:21,22,4,2,3,1,16,23,24,20,10,9,6,5,18,17,15,8,7,19,12,11,13,14,25,33,32,28,34,31,30,26,27,35,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5s8;s6s7;;;s9s16;s16;s18;s19;s20;;s10;s15;s22s23s24;d13;d14;d15;s17s20;s11;s12;s15;s18;s19;s25;s1;s2;s3;s4;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;/rC:-3.9229,.0694,0;-6.5003,3.1495,0;-2.9337,.2503,0;-7.4926,2.9764,0;-4.5652,.8431,0;-5.8552,2.382,0;-4.223,1.7887,0;-6.1992,1.4344,0;-2.5903,1.1954,0;-7.8365,2.0287,0;-3.236,1.9597,0;-7.1881,1.2543,0;-5.5516,.6624,0;-4.8672,2.5535,0;-11.7758,1.3345,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;1.2132,2.441,0;-9.9797,2.6665,0;-8.8214,1.8552,0;-10.791,1.5081,0;-9.8062,1.6816,0;-5.8906,-.2784,0;-4.5248,3.4931,0;-12.4185,2.1006,0;0,2.0104,0;-2.8942,2.8995,0;-7.528,.3138,0;-12.1179,.3949,0;1.1236,-1.3417,0;2.5912,.7997,0;-9.6326,.6968,0;-4.0936,-.4005,0;-6.329,3.6192,0;-2.611,-.1316,0;-7.8139,3.3595,0;-1.0376,.0273,0;-1.36,.5838,0;-1.0404,1.9719,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-10.4722,2.5797,0;-9.4873,2.7532,0;-10.0665,3.1589,0;-8.7346,1.3628,0;-8.9081,2.3476,0;-10.8778,2.0005,0;-10.7042,1.0157,0;-3.2157,3.2824,0;-7.2058,-.0685,0;-12.6103,.3081,0;.9521,-1.8113,0;2.9122,.4164,0;-9.1628,.5258,0;
Duplicates	ChEBI182134
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182134.sdf