CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181207 (96846)

Formula C₂₈H₄₀O₅

MW 456.62

InChIKey ASOIHOGDYISNRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 5.8423

PSA 65.74

MR 129.629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.97904

PM7_Total_Energy_ev -5456.52416

PM7_Electronic_Energy_ev -55921.3086

PM7_Dipole_Debye 3.35949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 438.48

PM7_COSMO_Volue_cubic_ang 572.83

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 2.3115053156867

OPENEYE_Name [(1~{R},2~{S},11~{S},14~{R},15~{R},18~{S},20~{R})-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl] acetate

SMILES c1c(oc2c(c1=O)CC3C4(CCC5C(C4CCC3(O2)C)(CCC(C5(C)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]2([C@H]1Cc1c(O2)oc(cc1=O)C)C)C)C

InChI 1/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3

InChI_3D 1S/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1

AuxInfo 1/0/N:22,23,26,27,25,24,28,8,9,10,11,12,13,1,7,3,6,2,5,16,15,14,17,4,20,19,18,21,30,29,31,33,32/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s2;;;;s8;s10;s9;s7;s9;s8;s10;s11s14s15;s12s15s16;s16s17;s13s14;s3;s6;s18;s19;s20;s20;s21;d5;d6;s3s4;s4s21;s6s17;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-7.8132,-1.5548,0;-6.0736,-1.5503,0;-7.8147,-2.5632,0;-6.0727,-2.5582,0;-6.9455,-1.0516,0;2.3619,.4836,0;-5.2076,-1.0455,0;-2.6157,.4813,0;-2.5815,-2.5424,0;.0089,-1.0093,0;-3.4782,-.031,0;-.8591,-1.5164,0;-3.4542,-3.0526,0;-4.335,-1.5419,0;-2.5924,-1.5299,0;-1.7345,-.0139,0;;-3.4679,-1.0324,0;-1.7305,-1.0193,0;-.8721,.4924,0;-4.3307,-2.553,0;-8.6811,-3.0625,0;3.3483,.3189,0;-2.6062,-.525,0;-.8668,-.5153,0;-2.0077,1.8239,0;.2409,1.8429,0;-5.1986,-2.0562,0;-6.9485,-.0516,0;2.0114,1.4202,0;-6.9433,-3.0664,0;-5.2008,-3.059,0;1.7261,-.2882,0;-8.2463,-1.3049,0;-5.5309,-.6641,0;-4.8884,-.6607,0;-2.9417,.8604,0;-2.2989,.8681,0;-2.0899,-2.4512,0;-2.4071,-3.011,0;.5006,-.9187,0;.1829,-1.478,0;-3.9696,-.1232,0;-3.6547,.4368,0;-.5357,-1.8978,0;-1.1785,-1.9011,0;-3.1307,-3.4339,0;-3.7735,-3.4374,0;-3.9005,-1.7893,0;-3.0232,-1.7837,0;-1.3001,-.2615,0;.1666,.4714,0;-8.4315,-3.4957,0;-9.1143,-3.3122,0;-8.9308,-2.6293,0;3.2659,-.1742,0;3.4306,.8121,0;3.8414,.2366,0;-2.8599,-.0941,0;-2.3525,-.9559,0;-2.1753,-.2713,0;-.6148,-.9472,0;-.4349,-.2634,0;-1.1188,-.0835,0;-2.3882,1.4994,0;-1.6273,2.1483,0;-2.3322,2.2043,0;-.1449,2.1609,0;.5589,2.2287,0;.6267,1.5249,0;-5.447,-2.4901,0;-4.9502,-1.6223,0;-5.6325,-1.8078,0;

Duplicates ChEBI181207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181207.sdf

Formula	C₂₈H₄₀O₅
MW	456.62
InChIKey	ASOIHOGDYISNRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	5.8423
PSA	65.74
MR	129.629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.97904
PM7_Total_Energy_ev	-5456.52416
PM7_Electronic_Energy_ev	-55921.3086
PM7_Dipole_Debye	3.35949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	438.48
PM7_COSMO_Volue_cubic_ang	572.83
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	2.3115053156867
OPENEYE_Name	[(1~{R},2~{S},11~{S},14~{R},15~{R},18~{S},20~{R})-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl] acetate
SMILES	c1c(oc2c(c1=O)CC3C4(CCC5C(C4CCC3(O2)C)(CCC(C5(C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]2([C@H]1Cc1c(O2)oc(cc1=O)C)C)C)C
InChI	1/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3
InChI_3D	1S/C28H40O5/c1-16-14-19(30)18-15-22-27(6)11-8-20-25(3,4)23(32-17(2)29)10-12-26(20,5)21(27)9-13-28(22,7)33-24(18)31-16/h14,20-23H,8-13,15H2,1-7H3/t20-,21+,22-,23-,26-,27+,28-/m0/s1
AuxInfo	1/0/N:22,23,26,27,25,24,28,8,9,10,11,12,13,1,7,3,6,2,5,16,15,14,17,4,20,19,18,21,30,29,31,33,32/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s2;;;;s8;s10;s9;s7;s9;s8;s10;s11s14s15;s12s15s16;s16s17;s13s14;s3;s6;s18;s19;s20;s20;s21;d5;d6;s3s4;s4s21;s6s17;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-7.8132,-1.5548,0;-6.0736,-1.5503,0;-7.8147,-2.5632,0;-6.0727,-2.5582,0;-6.9455,-1.0516,0;2.3619,.4836,0;-5.2076,-1.0455,0;-2.6157,.4813,0;-2.5815,-2.5424,0;.0089,-1.0093,0;-3.4782,-.031,0;-.8591,-1.5164,0;-3.4542,-3.0526,0;-4.335,-1.5419,0;-2.5924,-1.5299,0;-1.7345,-.0139,0;;-3.4679,-1.0324,0;-1.7305,-1.0193,0;-.8721,.4924,0;-4.3307,-2.553,0;-8.6811,-3.0625,0;3.3483,.3189,0;-2.6062,-.525,0;-.8668,-.5153,0;-2.0077,1.8239,0;.2409,1.8429,0;-5.1986,-2.0562,0;-6.9485,-.0516,0;2.0114,1.4202,0;-6.9433,-3.0664,0;-5.2008,-3.059,0;1.7261,-.2882,0;-8.2463,-1.3049,0;-5.5309,-.6641,0;-4.8884,-.6607,0;-2.9417,.8604,0;-2.2989,.8681,0;-2.0899,-2.4512,0;-2.4071,-3.011,0;.5006,-.9187,0;.1829,-1.478,0;-3.9696,-.1232,0;-3.6547,.4368,0;-.5357,-1.8978,0;-1.1785,-1.9011,0;-3.1307,-3.4339,0;-3.7735,-3.4374,0;-3.9005,-1.7893,0;-3.0232,-1.7837,0;-1.3001,-.2615,0;.1666,.4714,0;-8.4315,-3.4957,0;-9.1143,-3.3122,0;-8.9308,-2.6293,0;3.2659,-.1742,0;3.4306,.8121,0;3.8414,.2366,0;-2.8599,-.0941,0;-2.3525,-.9559,0;-2.1753,-.2713,0;-.6148,-.9472,0;-.4349,-.2634,0;-1.1188,-.0835,0;-2.3882,1.4994,0;-1.6273,2.1483,0;-2.3322,2.2043,0;-.1449,2.1609,0;.5589,2.2287,0;.6267,1.5249,0;-5.447,-2.4901,0;-4.9502,-1.6223,0;-5.6325,-1.8078,0;
Duplicates	ChEBI181207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181207.sdf