CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183617_s0 (98420)

Formula C₂₈H₄₂O₉

MW 522.63

InChIKey HTGFZKQPJXUSTN-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.46

logP 2.3147

PSA 156.91

MR 141.541

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.56382

PM7_Total_Energy_ev -6662.83794

PM7_Electronic_Energy_ev -62742.61765

PM7_Dipole_Debye 2.20324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 569.99

PM7_COSMO_Volue_cubic_ang 677

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.73807423857868

OPENEYE_Name (2~{E},4~{E},7~{S},8~{E},10~{E},12~{E},14~{R})-7-hydroxy-7,9,13,17-tetramethyl-14-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octadeca-2,4,8,10,12,16-hexaenoic acid

SMILES C(=CC(=CC(C)(CC=CC=CC(=O)O)O)C)C=C(C)C(CC=C(C)C)OC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](/C(=C/C=C/C(=C/[C@](C/C=C/C=C/C(=O)O)(O)C)/C)/C)CC=C(C)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/f/h30H

InChI_3D 1S/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/b8-6+,10-9+,12-7+,19-16+,20-11+/t21-,22-,24-,25+,26+,27-,28+/m1/s1

AuxInfo 1/1/N:21,22,19,20,23,5,2,7,1,3,6,4,9,25,24,8,26,12,10,11,27,17,13,15,14,16,18,28,35,29,31,33,32,34,36,37,30/E:(1,2)(30,31)/F:21,22,19,20,23,5,2,7,1,3,6,4,9,25,24,8,26,12,10,11,27,17,13,15,14,16,18,28,35,31,29,33,32,34,36,37,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s2;s1;w5;;;s3w8;w6;d9;s4;;s14;s14;s15;s16;s10;s11;s12;s12;;s7;s9;s17;s11s25;s8s23s24;d13;s17s18;s13;s14;s15;s16;s26;s28;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;s36;/rC:3.0961,4.6589,0;5.7991,10.1618,0;3.8646,5.2987,0;5.1594,10.9304,0;5.4534,9.2235,0;3.2658,3.6734,0;6.0932,8.4549,0;4.4634,6.9239,0;-.3178,4.0708,0;3.6949,6.2842,0;2.4973,3.0337,0;-.4875,5.0563,0;5.5051,11.8687,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7565,6.6299,0;2.667,2.0482,0;-1.4259,5.402,0;.281,5.6961,0;5.056,5.6399,0;5.7475,7.5166,0;.6206,3.7251,0;-1.2132,2.441,0;1.5589,3.3794,0;5.4018,6.5782,0;6.4906,12.0385,0;0,2.0104,0;4.8653,12.6373,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.5589,3.3794,0;6.3401,6.2325,0;1.2132,2.441,0;2.6269,4.8318,0;6.2919,10.2467,0;4.3338,5.1258,0;4.6666,10.8455,0;4.9607,9.1386,0;3.735,3.5006,0;6.5859,8.5398,0;4.3785,7.4167,0;-.702,3.7509,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.9294,7.0991,0;2.5837,6.1607,0;2.2873,6.8027,0;2.1743,1.9633,0;3.1598,2.1331,0;2.7519,1.5554,0;-1.5987,4.9328,0;-1.253,5.8712,0;-1.895,5.5749,0;-.0388,6.0803,0;.6009,5.3118,0;.6653,6.0159,0;4.5869,5.8127,0;5.5252,5.467,0;4.8832,5.1707,0;5.2783,7.6894,0;6.2166,7.3437,0;.7934,4.1943,0;.4477,3.2559,0;-1.6824,2.2682,0;-.744,2.6139,0;1.7318,3.8486,0;5.0382,13.1065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.0517,3.4643,0;6.425,5.7398,0;

Duplicates ChEBI183617_s0;ChEBI185855_s0;ChEBI188343_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183617_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183617_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183617_s0.sdf

Formula	C₂₈H₄₂O₉
MW	522.63
InChIKey	HTGFZKQPJXUSTN-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.46
logP	2.3147
PSA	156.91
MR	141.541
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.56382
PM7_Total_Energy_ev	-6662.83794
PM7_Electronic_Energy_ev	-62742.61765
PM7_Dipole_Debye	2.20324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	569.99
PM7_COSMO_Volue_cubic_ang	677
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.73807423857868
OPENEYE_Name	(2~{E},4~{E},7~{S},8~{E},10~{E},12~{E},14~{R})-7-hydroxy-7,9,13,17-tetramethyl-14-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octadeca-2,4,8,10,12,16-hexaenoic acid
SMILES	C(=CC(=CC(C)(CC=CC=CC(=O)O)O)C)C=C(C)C(CC=C(C)C)OC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](/C(=C/C=C/C(=C/[C@](C/C=C/C=C/C(=O)O)(O)C)/C)/C)CC=C(C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/f/h30H
InChI_3D	1S/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/b8-6+,10-9+,12-7+,19-16+,20-11+/t21-,22-,24-,25+,26+,27-,28+/m1/s1
AuxInfo	1/1/N:21,22,19,20,23,5,2,7,1,3,6,4,9,25,24,8,26,12,10,11,27,17,13,15,14,16,18,28,35,29,31,33,32,34,36,37,30/E:(1,2)(30,31)/F:21,22,19,20,23,5,2,7,1,3,6,4,9,25,24,8,26,12,10,11,27,17,13,15,14,16,18,28,35,31,29,33,32,34,36,37,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s2;s1;w5;;;s3w8;w6;d9;s4;;s14;s14;s15;s16;s10;s11;s12;s12;;s7;s9;s17;s11s25;s8s23s24;d13;s17s18;s13;s14;s15;s16;s26;s28;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;s36;/rC:3.0961,4.6589,0;5.7991,10.1618,0;3.8646,5.2987,0;5.1594,10.9304,0;5.4534,9.2235,0;3.2658,3.6734,0;6.0932,8.4549,0;4.4634,6.9239,0;-.3178,4.0708,0;3.6949,6.2842,0;2.4973,3.0337,0;-.4875,5.0563,0;5.5051,11.8687,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7565,6.6299,0;2.667,2.0482,0;-1.4259,5.402,0;.281,5.6961,0;5.056,5.6399,0;5.7475,7.5166,0;.6206,3.7251,0;-1.2132,2.441,0;1.5589,3.3794,0;5.4018,6.5782,0;6.4906,12.0385,0;0,2.0104,0;4.8653,12.6373,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.5589,3.3794,0;6.3401,6.2325,0;1.2132,2.441,0;2.6269,4.8318,0;6.2919,10.2467,0;4.3338,5.1258,0;4.6666,10.8455,0;4.9607,9.1386,0;3.735,3.5006,0;6.5859,8.5398,0;4.3785,7.4167,0;-.702,3.7509,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.9294,7.0991,0;2.5837,6.1607,0;2.2873,6.8027,0;2.1743,1.9633,0;3.1598,2.1331,0;2.7519,1.5554,0;-1.5987,4.9328,0;-1.253,5.8712,0;-1.895,5.5749,0;-.0388,6.0803,0;.6009,5.3118,0;.6653,6.0159,0;4.5869,5.8127,0;5.5252,5.467,0;4.8832,5.1707,0;5.2783,7.6894,0;6.2166,7.3437,0;.7934,4.1943,0;.4477,3.2559,0;-1.6824,2.2682,0;-.744,2.6139,0;1.7318,3.8486,0;5.0382,13.1065,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.0517,3.4643,0;6.425,5.7398,0;
Duplicates	ChEBI183617_s0;ChEBI185855_s0;ChEBI188343_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183617_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183617_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183617_s0.sdf