CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3159 (1055)

Formula C₁₇H₂₆O₅

MW 310.39

InChIKey SJFIYVCSGNWVPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.7554

PSA 80.67

MR 81.9698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.71411

PM7_Total_Energy_ev -3916.4942

PM7_Electronic_Energy_ev -32504.22513

PM7_Dipole_Debye 4.17092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev 0.193

PM7_COSMO_Area_square_ang 306.2

PM7_COSMO_Volue_cubic_ang 389.81

PM7_Electron_Affinity_ev -0.193

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 10.21

PM7_Global_Hardness_ev 5.105

PM7_Global_Softness_ev 0.1958863858961802

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.27625

PM7_Electrophilicity_ev 2.3631482859941233

OPENEYE_Name [(1~{S},3~{a}~{R},4~{S},6~{R},7~{S},7~{a}~{S})-1,7-diformyl-7~{a}-hydroxy-1,3,3,6-tetramethyl-2,3~{a},4,5,6,7-hexahydroinden-4-yl] acetate

SMILES C(=O)C1C(CC(C2C1(C(CC2(C)C)(C=O)C)O)OC(=O)C)C

Canonical_SMILES O=C[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(C=O)CC2(C)C)OC(=O)C

InChI 1/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3

InChI_3D 1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1

AuxInfo 1/0/N:14,13,16,17,15,4,1,5,2,8,3,6,9,7,12,10,11,18,19,20,21,22/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s4s6;s4s7;s2s5;s6s7s10;s5s7;s3;s8;s10;s12;s12;d1;d2;d3;s11;s3s9;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:-.2561,-2.8449,0;4.2093,-2.1935,0;.0807,2.7866,0;;3.2858,-.5036,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;-.5636,3.5514,0;-1.7237,-.7035,0;1.9819,-2.9171,0;1.9822,1.9098,0;4.2093,1.186,0;.0864,-3.7844,0;4.2093,-3.1935,0;1.0652,2.9622,0;2.545,-.4194,0;-.2595,1.8463,0;-.7486,-2.7584,0;4.6423,-1.9435,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;1.3023,-.2487,0;-.1701,-1.476,0;1.1901,.8903,0;-.1812,3.8736,0;-.946,3.2293,0;-.8857,3.9338,0;-1.8101,-1.196,0;-2.2162,-.6172,0;-1.6373,-.211,0;1.5252,-2.7137,0;2.4387,-3.1205,0;1.7785,-3.3738,0;2.4389,2.1131,0;1.5254,1.7064,0;1.7788,2.3666,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;2.4928,.0779,0;

Duplicates ChEBI3159

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3159.sdf

Formula	C₁₇H₂₆O₅
MW	310.39
InChIKey	SJFIYVCSGNWVPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.7554
PSA	80.67
MR	81.9698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.71411
PM7_Total_Energy_ev	-3916.4942
PM7_Electronic_Energy_ev	-32504.22513
PM7_Dipole_Debye	4.17092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	0.193
PM7_COSMO_Area_square_ang	306.2
PM7_COSMO_Volue_cubic_ang	389.81
PM7_Electron_Affinity_ev	-0.193
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	10.21
PM7_Global_Hardness_ev	5.105
PM7_Global_Softness_ev	0.1958863858961802
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.27625
PM7_Electrophilicity_ev	2.3631482859941233
OPENEYE_Name	[(1~{S},3~{a}~{R},4~{S},6~{R},7~{S},7~{a}~{S})-1,7-diformyl-7~{a}-hydroxy-1,3,3,6-tetramethyl-2,3~{a},4,5,6,7-hexahydroinden-4-yl] acetate
SMILES	C(=O)C1C(CC(C2C1(C(CC2(C)C)(C=O)C)O)OC(=O)C)C
Canonical_SMILES	O=C[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(C=O)CC2(C)C)OC(=O)C
InChI	1/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3
InChI_3D	1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
AuxInfo	1/0/N:14,13,16,17,15,4,1,5,2,8,3,6,9,7,12,10,11,18,19,20,21,22/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s4s6;s4s7;s2s5;s6s7s10;s5s7;s3;s8;s10;s12;s12;d1;d2;d3;s11;s3s9;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:-.2561,-2.8449,0;4.2093,-2.1935,0;.0807,2.7866,0;;3.2858,-.5036,0;.868,-1.5037,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.6938,.311,0;-.5636,3.5514,0;-1.7237,-.7035,0;1.9819,-2.9171,0;1.9822,1.9098,0;4.2093,1.186,0;.0864,-3.7844,0;4.2093,-3.1935,0;1.0652,2.9622,0;2.545,-.4194,0;-.2595,1.8463,0;-.7486,-2.7584,0;4.6423,-1.9435,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;1.3023,-.2487,0;-.1701,-1.476,0;1.1901,.8903,0;-.1812,3.8736,0;-.946,3.2293,0;-.8857,3.9338,0;-1.8101,-1.196,0;-2.2162,-.6172,0;-1.6373,-.211,0;1.5252,-2.7137,0;2.4387,-3.1205,0;1.7785,-3.3738,0;2.4389,2.1131,0;1.5254,1.7064,0;1.7788,2.3666,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;2.4928,.0779,0;
Duplicates	ChEBI3159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3159.sdf