CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189344_s0 (103587)

Formula C₂₉H₄₄O₉

MW 536.66

InChIKey FZZUIWZIBQUETG-KWUTYCTDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 26

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 6.2045

PSA 155.27

MR 145.255

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.73693

PM7_Total_Energy_ev -6815.7917

PM7_Electronic_Energy_ev -69441.27002

PM7_Dipole_Debye 3.54777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 545.45

PM7_COSMO_Volue_cubic_ang 700.86

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -6.051

PM7_Electronigativity_ev 6.051

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 4.133506547753443

OPENEYE_Name (~{Z},2~{R})-21-(4-methyl-2,5-dioxo-3-furyl)henicos-3-ene-1,2,3-tricarboxylic acid

SMILES C1(=C(C(=O)OC1=O)CCCCCCCCCCCCCCCCCC=C(C(=O)O)C(C(=O)O)CC(=O)O)C

Canonical_SMILES OC(=O)C[C@H](/C(=C/CCCCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O)/C(=O)O)C(=O)O

InChI 1/C29H44O9/c1-21-22(29(37)38-28(21)36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23(26(32)33)24(27(34)35)20-25(30)31/h19,24H,2-18,20H2,1H3,(H,30,31)(H,32,33)(H,34,35)/f/h30,32,34H

InChI_3D 1S/C29H44O9/c1-21-22(29(37)38-28(21)36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23(26(32)33)24(27(34)35)20-25(30)31/h19,24H,2-18,20H2,1H3,(H,30,31)(H,32,33)(H,34,35)/b23-19-/t24-/m1/s1

AuxInfo 1/1/N:10,28,27,26,25,24,23,22,21,20,19,18,17,16,15,14,12,11,5,13,1,2,6,29,8,7,9,3,4,33,37,32,36,34,38,30,31,35/E:(30,31)(32,33)(34,35)/F:10,28,27,26,25,24,23,22,21,20,19,18,17,16,15,14,12,11,5,13,1,2,6,29,8,7,9,3,4,37,33,36,32,38,34,30,31,35/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;w5;s6;;;s1;s2;s5;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s6s9s13;d3;d4;d7;d8;d9;s3s4;s7;s8;s9;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s36;s37;s38;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;11.564,-14.5751,0;11.1562,-15.4881,0;10.1616,-15.5914,0;13.3625,-15.1242,0;12.3298,-17.1076,0;-.5888,-.8082,0;1.5883,-.8097,0;10.9772,-13.7653,0;12.5527,-15.711,0;2.1751,-1.6195,0;10.3904,-12.9556,0;2.7619,-2.4292,0;9.8036,-12.1459,0;3.3487,-3.2389,0;9.2168,-11.3362,0;3.9355,-4.0486,0;8.63,-10.5264,0;4.5224,-4.8584,0;8.0432,-9.7167,0;5.1092,-5.6681,0;7.4564,-8.907,0;5.696,-6.4778,0;6.8696,-8.0973,0;6.2828,-7.2875,0;11.743,-16.2978,0;-1.2577,1.2604,0;2.2648,1.2595,0;9.7537,-16.5045,0;13.2591,-14.1296,0;11.922,-18.0206,0;.5008,1.5426,0;9.5748,-14.7817,0;14.2755,-15.5321,0;13.3245,-17.0042,0;12.0614,-14.5234,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;10.5724,-14.0587,0;11.3821,-13.4719,0;12.2593,-15.3062,0;12.8461,-16.1159,0;2.58,-1.326,0;1.7703,-1.9129,0;9.9856,-13.249,0;10.7953,-12.6622,0;3.1668,-2.1358,0;2.3571,-2.7226,0;9.3988,-12.4393,0;10.2085,-11.8525,0;3.7536,-2.9455,0;2.9439,-3.5323,0;8.812,-11.6296,0;9.6217,-11.0428,0;4.3404,-3.7552,0;3.5307,-4.342,0;8.2251,-10.8198,0;9.0349,-10.233,0;4.9272,-4.565,0;4.1175,-5.1518,0;7.6383,-10.0101,0;8.4481,-9.4233,0;5.514,-5.3747,0;4.7043,-5.9615,0;7.0515,-9.2004,0;7.8613,-8.6136,0;6.1008,-6.1844,0;5.2911,-6.7712,0;6.4647,-8.3907,0;7.2744,-7.8039,0;6.6876,-6.9941,0;5.8779,-7.5809,0;11.3382,-16.5912,0;9.0774,-14.8334,0;14.6804,-15.2387,0;13.6179,-17.4091,0;

Duplicates ChEBI189344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189344_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189344_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189344_s0.sdf

Formula	C₂₉H₄₄O₉
MW	536.66
InChIKey	FZZUIWZIBQUETG-KWUTYCTDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	26
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	6.2045
PSA	155.27
MR	145.255
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.73693
PM7_Total_Energy_ev	-6815.7917
PM7_Electronic_Energy_ev	-69441.27002
PM7_Dipole_Debye	3.54777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	545.45
PM7_COSMO_Volue_cubic_ang	700.86
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-6.051
PM7_Electronigativity_ev	6.051
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	4.133506547753443
OPENEYE_Name	(~{Z},2~{R})-21-(4-methyl-2,5-dioxo-3-furyl)henicos-3-ene-1,2,3-tricarboxylic acid
SMILES	C1(=C(C(=O)OC1=O)CCCCCCCCCCCCCCCCCC=C(C(=O)O)C(C(=O)O)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@H](/C(=C/CCCCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O)/C(=O)O)C(=O)O
InChI	1/C29H44O9/c1-21-22(29(37)38-28(21)36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23(26(32)33)24(27(34)35)20-25(30)31/h19,24H,2-18,20H2,1H3,(H,30,31)(H,32,33)(H,34,35)/f/h30,32,34H
InChI_3D	1S/C29H44O9/c1-21-22(29(37)38-28(21)36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23(26(32)33)24(27(34)35)20-25(30)31/h19,24H,2-18,20H2,1H3,(H,30,31)(H,32,33)(H,34,35)/b23-19-/t24-/m1/s1
AuxInfo	1/1/N:10,28,27,26,25,24,23,22,21,20,19,18,17,16,15,14,12,11,5,13,1,2,6,29,8,7,9,3,4,33,37,32,36,34,38,30,31,35/E:(30,31)(32,33)(34,35)/F:10,28,27,26,25,24,23,22,21,20,19,18,17,16,15,14,12,11,5,13,1,2,6,29,8,7,9,3,4,37,33,36,32,38,34,30,31,35/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;w5;s6;;;s1;s2;s5;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;s6s9s13;d3;d4;d7;d8;d9;s3s4;s7;s8;s9;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s36;s37;s38;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;11.564,-14.5751,0;11.1562,-15.4881,0;10.1616,-15.5914,0;13.3625,-15.1242,0;12.3298,-17.1076,0;-.5888,-.8082,0;1.5883,-.8097,0;10.9772,-13.7653,0;12.5527,-15.711,0;2.1751,-1.6195,0;10.3904,-12.9556,0;2.7619,-2.4292,0;9.8036,-12.1459,0;3.3487,-3.2389,0;9.2168,-11.3362,0;3.9355,-4.0486,0;8.63,-10.5264,0;4.5224,-4.8584,0;8.0432,-9.7167,0;5.1092,-5.6681,0;7.4564,-8.907,0;5.696,-6.4778,0;6.8696,-8.0973,0;6.2828,-7.2875,0;11.743,-16.2978,0;-1.2577,1.2604,0;2.2648,1.2595,0;9.7537,-16.5045,0;13.2591,-14.1296,0;11.922,-18.0206,0;.5008,1.5426,0;9.5748,-14.7817,0;14.2755,-15.5321,0;13.3245,-17.0042,0;12.0614,-14.5234,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;10.5724,-14.0587,0;11.3821,-13.4719,0;12.2593,-15.3062,0;12.8461,-16.1159,0;2.58,-1.326,0;1.7703,-1.9129,0;9.9856,-13.249,0;10.7953,-12.6622,0;3.1668,-2.1358,0;2.3571,-2.7226,0;9.3988,-12.4393,0;10.2085,-11.8525,0;3.7536,-2.9455,0;2.9439,-3.5323,0;8.812,-11.6296,0;9.6217,-11.0428,0;4.3404,-3.7552,0;3.5307,-4.342,0;8.2251,-10.8198,0;9.0349,-10.233,0;4.9272,-4.565,0;4.1175,-5.1518,0;7.6383,-10.0101,0;8.4481,-9.4233,0;5.514,-5.3747,0;4.7043,-5.9615,0;7.0515,-9.2004,0;7.8613,-8.6136,0;6.1008,-6.1844,0;5.2911,-6.7712,0;6.4647,-8.3907,0;7.2744,-7.8039,0;6.6876,-6.9941,0;5.8779,-7.5809,0;11.3382,-16.5912,0;9.0774,-14.8334,0;14.6804,-15.2387,0;13.6179,-17.4091,0;
Duplicates	ChEBI189344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189344_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189344_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189344_s0.sdf