CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5769_t1 (2487)

Formula C₂₁H₂₉O₅

MW 361.46

InChIKey UIUNJSKADZWJED-CLHZOHDFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.6254

PSA 91.67

MR 102.897

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.58188

PM7_Total_Energy_ev -4449.93705

PM7_Electronic_Energy_ev -38115.79429

PM7_Dipole_Debye 8.58404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.09

PM7_LUMO_Energy_ev 3.41

PM7_COSMO_Area_square_ang 385.49

PM7_COSMO_Volue_cubic_ang 479.81

PM7_Electron_Affinity_ev -3.41

PM7_Ionization_Energy_ev 5.09

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -0.84

PM7_Electronigativity_ev 0.84

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 0.08301176470588235

OPENEYE_Name (4~{R},6~{R})-4-hydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5-dioxo-cyclohexen-1-olate

SMILES C1(=C(C(C(=O)C(C1=O)(CC=C(C)C)O)CC=C(C)C)[O-])C(=O)CC(C)C

Canonical_SMILES CC(=CC[C@@H]1C(=C(C(=O)CC(C)C)C(=O)[C@@](C1=O)(O)CC=C(C)C)O)C

InChI 1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,23,26H,8,10-11H2,1-6H3/p-1/fC21H29O5/h23h/q-1

InChI_3D 1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,23,26H,8,10-11H2,1-6H3/t15-,21-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,17,6,18,7,19,20,9,10,21,2,8,1,3,4,5,11,23,24,25,22,26/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s2;s1;;;s1;d6;d7;s4s5;s9;s9;s10;s10;;;s2s6;s7s11;s8;s16s17s20;d5;d8;s3;d4;s11;s2;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:.8675,-.4975,0;0,1.0052,0;;.8675,1.5129,0;1.735,0,0;-2.7073,.5223,0;2.6857,3.5856,0;.8675,-1.4975,0;-3.3516,1.2871,0;3.6712,3.7554,0;1.735,1.0052,0;-4.336,1.1115,0;-3.0114,2.2275,0;4.311,2.9868,0;4.0169,4.6937,0;3.0996,-1.6315,0;3.4656,-2.9975,0;-1.7228,.6979,0;2.34,2.6473,0;1.7335,-1.9975,0;2.5996,-2.4975,0;2.6003,-.5013,0;.0015,-1.9975,0;-.8653,-.5013,0;.8675,2.5129,0;3.4578,.6979,0;-.1729,1.4744,0;-2.8774,.0522,0;2.3658,3.9699,0;-4.4238,1.6038,0;-4.2482,.6193,0;-4.8283,1.0237,0;-3.4816,2.3976,0;-2.5412,2.0574,0;-2.8413,2.6977,0;3.9267,2.667,0;4.6953,3.3067,0;4.6309,2.6026,0;4.4861,4.5209,0;3.5477,4.8666,0;4.1898,5.1629,0;2.6665,-1.3815,0;3.5326,-1.8815,0;3.3496,-1.1985,0;3.7156,-2.5645,0;3.2156,-3.4305,0;3.8986,-3.2475,0;-1.635,.2057,0;-1.8106,1.1902,0;2.8092,2.4744,0;1.8708,2.8202,0;1.4835,-2.4305,0;1.9835,-1.5645,0;2.3496,-2.9305,0;3.6279,.2277,0;

Duplicates ChEBI5769_t1;ChEBI175659_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5769_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5769_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5769_t1.sdf

Formula	C₂₁H₂₉O₅
MW	361.46
InChIKey	UIUNJSKADZWJED-CLHZOHDFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.6254
PSA	91.67
MR	102.897
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.58188
PM7_Total_Energy_ev	-4449.93705
PM7_Electronic_Energy_ev	-38115.79429
PM7_Dipole_Debye	8.58404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.09
PM7_LUMO_Energy_ev	3.41
PM7_COSMO_Area_square_ang	385.49
PM7_COSMO_Volue_cubic_ang	479.81
PM7_Electron_Affinity_ev	-3.41
PM7_Ionization_Energy_ev	5.09
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-0.84
PM7_Electronigativity_ev	0.84
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	0.08301176470588235
OPENEYE_Name	(4~{R},6~{R})-4-hydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5-dioxo-cyclohexen-1-olate
SMILES	C1(=C(C(C(=O)C(C1=O)(CC=C(C)C)O)CC=C(C)C)[O-])C(=O)CC(C)C
Canonical_SMILES	CC(=CC[C@@H]1C(=C(C(=O)CC(C)C)C(=O)[C@@](C1=O)(O)CC=C(C)C)O)C
InChI	1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,23,26H,8,10-11H2,1-6H3/p-1/fC21H29O5/h23h/q-1
InChI_3D	1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,23,26H,8,10-11H2,1-6H3/t15-,21-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,17,6,18,7,19,20,9,10,21,2,8,1,3,4,5,11,23,24,25,22,26/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s2;s1;;;s1;d6;d7;s4s5;s9;s9;s10;s10;;;s2s6;s7s11;s8;s16s17s20;d5;d8;s3;d4;s11;s2;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:.8675,-.4975,0;0,1.0052,0;;.8675,1.5129,0;1.735,0,0;-2.7073,.5223,0;2.6857,3.5856,0;.8675,-1.4975,0;-3.3516,1.2871,0;3.6712,3.7554,0;1.735,1.0052,0;-4.336,1.1115,0;-3.0114,2.2275,0;4.311,2.9868,0;4.0169,4.6937,0;3.0996,-1.6315,0;3.4656,-2.9975,0;-1.7228,.6979,0;2.34,2.6473,0;1.7335,-1.9975,0;2.5996,-2.4975,0;2.6003,-.5013,0;.0015,-1.9975,0;-.8653,-.5013,0;.8675,2.5129,0;3.4578,.6979,0;-.1729,1.4744,0;-2.8774,.0522,0;2.3658,3.9699,0;-4.4238,1.6038,0;-4.2482,.6193,0;-4.8283,1.0237,0;-3.4816,2.3976,0;-2.5412,2.0574,0;-2.8413,2.6977,0;3.9267,2.667,0;4.6953,3.3067,0;4.6309,2.6026,0;4.4861,4.5209,0;3.5477,4.8666,0;4.1898,5.1629,0;2.6665,-1.3815,0;3.5326,-1.8815,0;3.3496,-1.1985,0;3.7156,-2.5645,0;3.2156,-3.4305,0;3.8986,-3.2475,0;-1.635,.2057,0;-1.8106,1.1902,0;2.8092,2.4744,0;1.8708,2.8202,0;1.4835,-2.4305,0;1.9835,-1.5645,0;2.3496,-2.9305,0;3.6279,.2277,0;
Duplicates	ChEBI5769_t1;ChEBI175659_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5769_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5769_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5769_t1.sdf