CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189294 (103542)

Formula C₂₄H₃₂O₇

MW 432.51

InChIKey YOELDOOOBJSHSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.0954

PSA 91.43

MR 110.896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.47263

PM7_Total_Energy_ev -5446.92927

PM7_Electronic_Energy_ev -52235.87934

PM7_Dipole_Debye 5.56568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.295

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 400.47

PM7_COSMO_Volue_cubic_ang 523.68

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 10.295

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 3.035529514603044

OPENEYE_Name [(1~{S},3~{R},8~{R},10~{S},11~{R},12~{S},14~{S},16~{R})-12-acetoxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-14-yl] acetate

SMILES C1(=C2C(CC3C4(C(CCC35C2O5)C(C(CC4OC(=O)C)OC(=O)C)(C)C)C)OC1=O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H](OC(=O)C)C([C@@H]2[C@]1(C)[C@@H]1C[C@H]3OC(=O)C(=C3[C@@H]3[C@@]1(CC2)O3)C)(C)C

InChI 1/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3

InChI_3D 1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1

AuxInfo 1/0/N:19,21,20,23,24,22,6,7,8,9,1,5,4,10,12,13,15,14,2,11,3,18,16,17,27,26,25,31,30,28,29/E:(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;s2s8;s2;s6;s8;s9;s9;s12s13s14;s7s11s13;s12s15;s1;s4;s5;s16;s18;s18;d3;d4;d5;s3s10;s11s17;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.309,.9511,0;1,0,0;2.588,4.3101,0;-1.3091,7.5886,0;-2.3452,3.7536,0;-2.2406,2.7591,0;.3955,2.5334,0;.0819,5.5169,0;.5,1.5388,0;-1.2226,1.3578,0;-1.5361,4.3414,0;-.5181,2.9401,0;.1864,4.5224,0;-.8317,5.9237,0;-.6226,3.9346,0;-1.3271,2.3523,0;-1.6407,5.3359,0;-.5878,-.809,0;3.5492,4.5857,0;-.3478,7.8643,0;-.7271,4.9291,0;-3.3229,4.8535,0;-2.4078,6.9088,0;1.5878,-.809,0;2.346,3.3398,0;-2.0284,8.2833,0;1.309,.9511,0;-2.1361,1.7645,0;1.8686,5.0048,0;-1.551,6.6183,0;-2.8258,3.6158,0;-2.5644,4.203,0;-2.3616,2.2739,0;-2.7394,2.7939,0;.5164,3.0185,0;.8943,2.4985,0;.2028,6.0021,0;.5807,5.4821,0;.0432,1.7422,0;-1.4259,.901,0;-1.4839,3.8441,0;-.4658,2.4428,0;.4056,4.073,0;-.5521,6.3382,0;-.1833,-1.1029,0;-.8817,-1.2135,0;-.9923,-.5151,0;3.4114,5.0664,0;3.687,4.1051,0;4.0299,4.7236,0;-.4856,8.3449,0;-.21,7.3836,0;.1328,8.0021,0;-.2299,4.9814,0;-1.2244,4.8769,0;-.7794,5.4264,0;-3.1851,4.3729,0;-3.4607,5.3341,0;-3.8035,4.7157,0;-2.8572,6.6896,0;-1.9584,7.128,0;-2.627,7.3582,0;

Duplicates ChEBI189294

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189294.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189294.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189294.sdf

Formula	C₂₄H₃₂O₇
MW	432.51
InChIKey	YOELDOOOBJSHSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.0954
PSA	91.43
MR	110.896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.47263
PM7_Total_Energy_ev	-5446.92927
PM7_Electronic_Energy_ev	-52235.87934
PM7_Dipole_Debye	5.56568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.295
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	400.47
PM7_COSMO_Volue_cubic_ang	523.68
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	10.295
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	3.035529514603044
OPENEYE_Name	[(1~{S},3~{R},8~{R},10~{S},11~{R},12~{S},14~{S},16~{R})-12-acetoxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^{1,3}.0^{4,8}.0^{11,16}]octadec-4-en-14-yl] acetate
SMILES	C1(=C2C(CC3C4(C(CCC35C2O5)C(C(CC4OC(=O)C)OC(=O)C)(C)C)C)OC1=O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H](OC(=O)C)C([C@@H]2[C@]1(C)[C@@H]1C[C@H]3OC(=O)C(=C3[C@@H]3[C@@]1(CC2)O3)C)(C)C
InChI	1/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3
InChI_3D	1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1
AuxInfo	1/0/N:19,21,20,23,24,22,6,7,8,9,1,5,4,10,12,13,15,14,2,11,3,18,16,17,27,26,25,31,30,28,29/E:(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;s2s8;s2;s6;s8;s9;s9;s12s13s14;s7s11s13;s12s15;s1;s4;s5;s16;s18;s18;d3;d4;d5;s3s10;s11s17;s4s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-.309,.9511,0;1,0,0;2.588,4.3101,0;-1.3091,7.5886,0;-2.3452,3.7536,0;-2.2406,2.7591,0;.3955,2.5334,0;.0819,5.5169,0;.5,1.5388,0;-1.2226,1.3578,0;-1.5361,4.3414,0;-.5181,2.9401,0;.1864,4.5224,0;-.8317,5.9237,0;-.6226,3.9346,0;-1.3271,2.3523,0;-1.6407,5.3359,0;-.5878,-.809,0;3.5492,4.5857,0;-.3478,7.8643,0;-.7271,4.9291,0;-3.3229,4.8535,0;-2.4078,6.9088,0;1.5878,-.809,0;2.346,3.3398,0;-2.0284,8.2833,0;1.309,.9511,0;-2.1361,1.7645,0;1.8686,5.0048,0;-1.551,6.6183,0;-2.8258,3.6158,0;-2.5644,4.203,0;-2.3616,2.2739,0;-2.7394,2.7939,0;.5164,3.0185,0;.8943,2.4985,0;.2028,6.0021,0;.5807,5.4821,0;.0432,1.7422,0;-1.4259,.901,0;-1.4839,3.8441,0;-.4658,2.4428,0;.4056,4.073,0;-.5521,6.3382,0;-.1833,-1.1029,0;-.8817,-1.2135,0;-.9923,-.5151,0;3.4114,5.0664,0;3.687,4.1051,0;4.0299,4.7236,0;-.4856,8.3449,0;-.21,7.3836,0;.1328,8.0021,0;-.2299,4.9814,0;-1.2244,4.8769,0;-.7794,5.4264,0;-3.1851,4.3729,0;-3.4607,5.3341,0;-3.8035,4.7157,0;-2.8572,6.6896,0;-1.9584,7.128,0;-2.627,7.3582,0;
Duplicates	ChEBI189294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189294.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189294.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189294.sdf