CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177859 (94105)

Formula C₂₅H₃₂O₆

MW 428.52

InChIKey SJSNDUDHAXBERS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.8199

PSA 89.9

MR 111.801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.74931

PM7_Total_Energy_ev -5274.57757

PM7_Electronic_Energy_ev -53493.8627

PM7_Dipole_Debye 9.57129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 362.13

PM7_COSMO_Volue_cubic_ang 501.74

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 2.7415255714737174

OPENEYE_Name (1~{S},4~{R},10~{R},11~{S},13~{R},15~{S},16~{R},17~{R},21~{R})-16-hydroxy-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.0^{1,11}.0^{4,10}.0^{13,21}.0^{17,21}]docos-8-ene-7,14,18-trione

SMILES C1=CC2(C(CCC34C2CC5(C36COC(=O)C6C(C(C5=O)(C4)C)O)C)C(OC1=O)(C)C)C

Canonical_SMILES O=C1C=C[C@]2([C@H](C(O1)(C)C)CC[C@@]13[C@H]2C[C@@]2([C@@]43COC(=O)[C@H]4[C@H]([C@](C1)(C2=O)C)O)C)C

InChI 1/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3

InChI_3D 1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:24,25,21,23,22,6,1,2,7,8,9,10,12,13,3,11,14,5,4,20,15,17,16,18,19,26,31,28,27,30,29/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;;s5;s6;s8;s11;s2s12s13;s4s8;s4s9s14;s7s9s13;s10s11s16s18;s12;s15;s16;s17;s20;s20;d3;d4;d5;s3s20;s5s10;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:;-.6235,.7818,0;1,0,0;.2954,5.5317,0;-1.2178,5.3487,0;.5747,3.1878,0;-.2515,3.7512,0;.8078,7.2855,0;-.3614,3.929,0;.0621,6.3385,0;-1.5552,6.2901,0;.5,2.1906,0;.2821,8.1361,0;-1.4209,5.2992,0;-.401,1.7568,0;.1612,6.5226,0;-.4956,4.92,0;-1.1525,3.3173,0;-.7641,6.9019,0;1.401,1.7568,0;-1.2272,2.3201,0;-1.4581,7.1863,0;-1.88,3.8494,0;1.7904,3.4629,0;3.151,1.7568,0;1.4339,-.901,0;1.2207,5.1525,0;-1.7812,4.5225,0;1.6235,.7818,0;-.2183,5.3787,0;-3.1695,5.369,0;-.2169,-.4505,0;-1.111,.6706,0;.7804,3.6436,0;1.0593,3.0645,0;-.5434,4.1571,0;.0976,4.1091,0;1.2033,7.5913,0;1.1533,6.9241,0;.1149,4.0811,0;-.1289,3.4864,0;.2991,6.7788,0;.5248,6.1489,0;-2.0178,6.4797,0;.5,1.6906,0;-.0634,8.4975,0;-1.5273,4.8106,0;-1.5089,1.907,0;-1.6403,2.6017,0;-.9455,2.7332,0;-1.6477,6.7236,0;-1.9207,7.3759,0;-1.2685,7.6489,0;-2.1859,4.245,0;-2.2755,3.5436,0;-1.5742,3.4539,0;1.3029,3.5741,0;2.2778,3.3516,0;1.9016,3.9503,0;3.151,2.2568,0;3.151,1.2568,0;3.651,1.7568,0;-3.4021,5.8116,0;

Duplicates ChEBI177859

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177859.sdf

Formula	C₂₅H₃₂O₆
MW	428.52
InChIKey	SJSNDUDHAXBERS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.8199
PSA	89.9
MR	111.801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.74931
PM7_Total_Energy_ev	-5274.57757
PM7_Electronic_Energy_ev	-53493.8627
PM7_Dipole_Debye	9.57129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	362.13
PM7_COSMO_Volue_cubic_ang	501.74
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	2.7415255714737174
OPENEYE_Name	(1~{S},4~{R},10~{R},11~{S},13~{R},15~{S},16~{R},17~{R},21~{R})-16-hydroxy-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.0^{1,11}.0^{4,10}.0^{13,21}.0^{17,21}]docos-8-ene-7,14,18-trione
SMILES	C1=CC2(C(CCC34C2CC5(C36COC(=O)C6C(C(C5=O)(C4)C)O)C)C(OC1=O)(C)C)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](C(O1)(C)C)CC[C@@]13[C@H]2C[C@@]2([C@@]43COC(=O)[C@H]4[C@H]([C@](C1)(C2=O)C)O)C)C
InChI	1/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3
InChI_3D	1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:24,25,21,23,22,6,1,2,7,8,9,10,12,13,3,11,14,5,4,20,15,17,16,18,19,26,31,28,27,30,29/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;;s5;s6;s8;s11;s2s12s13;s4s8;s4s9s14;s7s9s13;s10s11s16s18;s12;s15;s16;s17;s20;s20;d3;d4;d5;s3s20;s5s10;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;/rC:;-.6235,.7818,0;1,0,0;.2954,5.5317,0;-1.2178,5.3487,0;.5747,3.1878,0;-.2515,3.7512,0;.8078,7.2855,0;-.3614,3.929,0;.0621,6.3385,0;-1.5552,6.2901,0;.5,2.1906,0;.2821,8.1361,0;-1.4209,5.2992,0;-.401,1.7568,0;.1612,6.5226,0;-.4956,4.92,0;-1.1525,3.3173,0;-.7641,6.9019,0;1.401,1.7568,0;-1.2272,2.3201,0;-1.4581,7.1863,0;-1.88,3.8494,0;1.7904,3.4629,0;3.151,1.7568,0;1.4339,-.901,0;1.2207,5.1525,0;-1.7812,4.5225,0;1.6235,.7818,0;-.2183,5.3787,0;-3.1695,5.369,0;-.2169,-.4505,0;-1.111,.6706,0;.7804,3.6436,0;1.0593,3.0645,0;-.5434,4.1571,0;.0976,4.1091,0;1.2033,7.5913,0;1.1533,6.9241,0;.1149,4.0811,0;-.1289,3.4864,0;.2991,6.7788,0;.5248,6.1489,0;-2.0178,6.4797,0;.5,1.6906,0;-.0634,8.4975,0;-1.5273,4.8106,0;-1.5089,1.907,0;-1.6403,2.6017,0;-.9455,2.7332,0;-1.6477,6.7236,0;-1.9207,7.3759,0;-1.2685,7.6489,0;-2.1859,4.245,0;-2.2755,3.5436,0;-1.5742,3.4539,0;1.3029,3.5741,0;2.2778,3.3516,0;1.9016,3.9503,0;3.151,2.2568,0;3.151,1.2568,0;3.651,1.7568,0;-3.4021,5.8116,0;
Duplicates	ChEBI177859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177859.sdf