CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8269_s0 (3704)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey ZRZNJUXESFHSIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.8852

PSA 83.83

MR 104.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.38233

PM7_Total_Energy_ev -4637.78537

PM7_Electronic_Energy_ev -44758.00686

PM7_Dipole_Debye 1.20018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 359.9

PM7_COSMO_Volue_cubic_ang 481.95

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 10.683

PM7_Global_Hardness_ev 5.3415

PM7_Global_Softness_ev 0.18721332958906675

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.335375

PM7_Electrophilicity_ev 1.9153844659739774

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{S})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-hydroxyacetate

SMILES C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CO)C

Canonical_SMILES OCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@@H](C)CC2)C(=O)CC3)C

InChI 1/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3

InChI_3D 1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14-,16+,18-,19-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:2,18,19,20,21,3,7,5,8,6,9,22,11,12,1,13,4,10,14,15,17,16,26,23,24,25,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s7;;s1;s7;;s9;s12;s3s9s14;s6s8s10s12;s10s11s13;s11;s12;s15;s17;s4;d1;d4;s14;s22;s4s13;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;2.1201,-3.7096,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;4.6138,-.4745,0;1.1355,-3.8842,0;-1.2898,1.2523,0;3.4071,-5.2405,0;2.4612,-2.7696,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;2.3809,-4.7968,0;3.1463,-4.1533,0;-1.4669,1.7199,0;3.2366,-5.7105,0;

Duplicates ChEBI8269_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8269_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8269_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8269_s0.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	ZRZNJUXESFHSIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.8852
PSA	83.83
MR	104.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.38233
PM7_Total_Energy_ev	-4637.78537
PM7_Electronic_Energy_ev	-44758.00686
PM7_Dipole_Debye	1.20018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	359.9
PM7_COSMO_Volue_cubic_ang	481.95
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	10.683
PM7_Global_Hardness_ev	5.3415
PM7_Global_Softness_ev	0.18721332958906675
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.335375
PM7_Electrophilicity_ev	1.9153844659739774
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{S})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-hydroxyacetate
SMILES	C1(=O)CCC23C1C(C(CC2)C)(C(CC(C(C3C)O)(C=C)C)OC(=O)CO)C
Canonical_SMILES	OCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@@H](C)CC2)C(=O)CC3)C
InChI	1/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3
InChI_3D	1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14-,16+,18-,19-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:2,18,19,20,21,3,7,5,8,6,9,22,11,12,1,13,4,10,14,15,17,16,26,23,24,25,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s7;;s1;s7;;s9;s12;s3s9s14;s6s8s10s12;s10s11s13;s11;s12;s15;s17;s4;d1;d4;s14;s22;s4s13;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;/rC:3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;2.1201,-3.7096,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;4.6138,-.4745,0;1.1355,-3.8842,0;-1.2898,1.2523,0;3.4071,-5.2405,0;2.4612,-2.7696,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;2.3809,-4.7968,0;3.1463,-4.1533,0;-1.4669,1.7199,0;3.2366,-5.7105,0;
Duplicates	ChEBI8269_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8269_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8269_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8269_s0.sdf