CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182386_s0 (97525)

Formula C₂₀H₃₀O₆

MW 366.45

InChIKey IJOCZMKYIFYFQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.5214

PSA 99.52

MR 94.6974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.67913

PM7_Total_Energy_ev -4632.1869

PM7_Electronic_Energy_ev -40292.90347

PM7_Dipole_Debye 2.07517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 351.32

PM7_COSMO_Volue_cubic_ang 444.49

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 9.477

PM7_Global_Hardness_ev 4.7385

PM7_Global_Softness_ev 0.21103724807428512

PM7_Chemical_Potential_ev -5.5335

PM7_Electronigativity_ev 5.5335

PM7_Back_Donation_Energy_ev -1.184625

PM7_Electrophilicity_ev 3.230940408357075

OPENEYE_Name (2~{S})-4-[2-[(1~{R},2~{R},4~{a}~{R},5~{R},6~{S},7~{S},8~{a}~{S})-6,7-dihydroxy-1,2,4~{a}-trimethyl-spiro[decalin-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1O)CCC2(C3CC(C(C4(C3(CCC2C)C)CO4)O)O)C

Canonical_SMILES O[C@@H]1C=C(C(=O)O1)CC[C@]1(C)[C@H](C)CC[C@@]2([C@H]1C[C@H](O)[C@@H]([C@]12OC1)O)C

InChI 1/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3

InChI_3D 1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3/t11-,13+,14+,15+,16+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:16,18,17,4,19,20,5,1,6,7,10,2,11,9,8,12,3,15,13,14,25,24,26,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s1;s6;s4;s6;s11;s5s9;s7s12s13;s9s10;s10;s13;s15;s2;s15s19;d3;s3s8;s7s14;s8;s11;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:;-1.0015,0,0;-1.308,.9518,0;-3.5294,-3.9805,0;-2.6311,-4.42,0;-1.04,-2.3062,0;-.345,-5.1313,0;.3118,.9518,0;-1.8698,-2.8643,0;-3.5978,-2.9828,0;-.1418,-2.7457,0;-.0734,-3.7434,0;-1.8014,-3.8619,0;-.9032,-4.3015,0;-2.768,-2.4247,0;-5.2964,-3.404,0;-2.6996,-3.4224,0;-3.982,-1.1643,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-1.3427,-5.1997,0;.8127,1.8173,0;.1351,-1.7848,0;1.6252,-3.3222,0;.2934,-.4049,0;-3.6678,-4.4609,0;-4.0266,-3.9276,0;-2.2843,-4.7802,0;-2.9256,-4.8242,0;-1.3869,-1.9461,0;-.7456,-1.9021,0;.112,-4.9285,0;-.2247,-5.6166,0;.7682,.7476,0;-1.4207,-3.0841,0;-3.8006,-2.5258,0;.3554,-2.7986,0;.1294,-4.2004,0;-5.1761,-3.8893,0;-5.4167,-2.9187,0;-5.7817,-3.5243,0;-2.4798,-2.9733,0;-2.9194,-3.8715,0;-3.1487,-3.2026,0;-4.3422,-1.5112,0;-3.6219,-.8174,0;-4.3289,-.8042,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;.5632,2.2506,0;.6204,-1.6645,0;1.972,-3.6824,0;

Duplicates ChEBI182386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182386_s0.sdf

Formula	C₂₀H₃₀O₆
MW	366.45
InChIKey	IJOCZMKYIFYFQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.5214
PSA	99.52
MR	94.6974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.67913
PM7_Total_Energy_ev	-4632.1869
PM7_Electronic_Energy_ev	-40292.90347
PM7_Dipole_Debye	2.07517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	351.32
PM7_COSMO_Volue_cubic_ang	444.49
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	9.477
PM7_Global_Hardness_ev	4.7385
PM7_Global_Softness_ev	0.21103724807428512
PM7_Chemical_Potential_ev	-5.5335
PM7_Electronigativity_ev	5.5335
PM7_Back_Donation_Energy_ev	-1.184625
PM7_Electrophilicity_ev	3.230940408357075
OPENEYE_Name	(2~{S})-4-[2-[(1~{R},2~{R},4~{a}~{R},5~{R},6~{S},7~{S},8~{a}~{S})-6,7-dihydroxy-1,2,4~{a}-trimethyl-spiro[decalin-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1O)CCC2(C3CC(C(C4(C3(CCC2C)C)CO4)O)O)C
Canonical_SMILES	O[C@@H]1C=C(C(=O)O1)CC[C@]1(C)[C@H](C)CC[C@@]2([C@H]1C[C@H](O)[C@@H]([C@]12OC1)O)C
InChI	1/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3
InChI_3D	1S/C20H30O6/c1-11-4-7-19(3)14(9-13(21)16(23)20(19)10-25-20)18(11,2)6-5-12-8-15(22)26-17(12)24/h8,11,13-16,21-23H,4-7,9-10H2,1-3H3/t11-,13+,14+,15+,16+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:16,18,17,4,19,20,5,1,6,7,10,2,11,9,8,12,3,15,13,14,25,24,26,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s1;s6;s4;s6;s11;s5s9;s7s12s13;s9s10;s10;s13;s15;s2;s15s19;d3;s3s8;s7s14;s8;s11;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:;-1.0015,0,0;-1.308,.9518,0;-3.5294,-3.9805,0;-2.6311,-4.42,0;-1.04,-2.3062,0;-.345,-5.1313,0;.3118,.9518,0;-1.8698,-2.8643,0;-3.5978,-2.9828,0;-.1418,-2.7457,0;-.0734,-3.7434,0;-1.8014,-3.8619,0;-.9032,-4.3015,0;-2.768,-2.4247,0;-5.2964,-3.404,0;-2.6996,-3.4224,0;-3.982,-1.1643,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-1.3427,-5.1997,0;.8127,1.8173,0;.1351,-1.7848,0;1.6252,-3.3222,0;.2934,-.4049,0;-3.6678,-4.4609,0;-4.0266,-3.9276,0;-2.2843,-4.7802,0;-2.9256,-4.8242,0;-1.3869,-1.9461,0;-.7456,-1.9021,0;.112,-4.9285,0;-.2247,-5.6166,0;.7682,.7476,0;-1.4207,-3.0841,0;-3.8006,-2.5258,0;.3554,-2.7986,0;.1294,-4.2004,0;-5.1761,-3.8893,0;-5.4167,-2.9187,0;-5.7817,-3.5243,0;-2.4798,-2.9733,0;-2.9194,-3.8715,0;-3.1487,-3.2026,0;-4.3422,-1.5112,0;-3.6219,-.8174,0;-4.3289,-.8042,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;.5632,2.2506,0;.6204,-1.6645,0;1.972,-3.6824,0;
Duplicates	ChEBI182386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182386_s0.sdf