CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5860 (2542)

Formula C₂₆H₃₂O₉

MW 488.53

InChIKey GNNAZOFNKOMONV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 2.0918

PSA 135.8

MR 119.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.0329

PM7_Total_Energy_ev -6280.63198

PM7_Electronic_Energy_ev -63568.5474

PM7_Dipole_Debye 5.58426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev 0.053

PM7_COSMO_Area_square_ang 408.59

PM7_COSMO_Volue_cubic_ang 557.41

PM7_Electron_Affinity_ev -0.053

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 2.3835382503848126

OPENEYE_Name (1~{R},2~{R},4'~{S},5~{R},6~{R},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-4'-hydroxy-5-(1-hydroxy-1-methyl-ethyl)-2,10-dimethyl-spiro[12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane-6,5'-tetrahydropyran]-2',3,13-trione

SMILES c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C46COC(=O)CC6O)C(C)(C)O)C)C

Canonical_SMILES O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)C(O)(C)C

InChI 1/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3

InChI_3D 1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

AuxInfo 1/0/N:24,25,23,22,10,1,11,2,8,9,3,12,4,15,16,5,17,6,13,14,7,26,20,18,19,21,27,34,28,29,35,30,31,32,33/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;;s4;s7;s10;s8;s9;s5s15;s12s15s16s17;s11s13;s14s18s20;s18;s20;;;s16s24s25;d5;d6;d7;s2s3;s6s12;s7s13;s14s21;s17;s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s34;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;1.2952,-6.0931,0;3.2538,-.3343,0;4.3517,-4.1807,0;2.2652,-6.3362,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.7162,-4.413,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;2.9607,-5.6177,0;3.1073,-2.976,0;2.6862,-4.6561,0;1.8628,-1.7713,0;2.8328,-2.0144,0;2.1373,-2.7329,0;2.5583,-1.0528,0;4.5457,-6.7079,0;5.9342,-6.4397,0;5.1059,-5.8795,0;4.7728,-2.5006,0;.5996,-6.8116,0;3.9494,.3842,0;.5008,1.5426,0;1.0207,-5.1315,0;2.2838,-.0912,0;3.8028,-2.2575,0;3.86,-5.1804,0;5.666,-5.0512,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;2.6794,-6.6163,0;2.0612,-6.7927,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.302,-4.1329,0;1.9201,-3.9565,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.8967,-3.8161,0;3.4523,-5.3557,0;3.2541,-6.0226,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;4.1315,-6.4278,0;4.9598,-6.988,0;4.2656,-7.1221,0;6.2143,-6.0255,0;5.6541,-6.8539,0;6.3484,-6.7198,0;4.2742,-5.4605,0;6.1648,-5.0866,0;

Duplicates ChEBI5860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5860.sdf

Formula	C₂₆H₃₂O₉
MW	488.53
InChIKey	GNNAZOFNKOMONV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	2.0918
PSA	135.8
MR	119.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.0329
PM7_Total_Energy_ev	-6280.63198
PM7_Electronic_Energy_ev	-63568.5474
PM7_Dipole_Debye	5.58426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	0.053
PM7_COSMO_Area_square_ang	408.59
PM7_COSMO_Volue_cubic_ang	557.41
PM7_Electron_Affinity_ev	-0.053
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	2.3835382503848126
OPENEYE_Name	(1~{R},2~{R},4'~{S},5~{R},6~{R},7~{R},10~{S},11~{S},14~{S})-11-(3-furyl)-4'-hydroxy-5-(1-hydroxy-1-methyl-ethyl)-2,10-dimethyl-spiro[12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane-6,5'-tetrahydropyran]-2',3,13-trione
SMILES	c1cocc1C2C3(CCC4C(C35C(O5)C(=O)O2)(C(=O)CC(C46COC(=O)CC6O)C(C)(C)O)C)C
Canonical_SMILES	O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)C(O)(C)C
InChI	1/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3
InChI_3D	1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
AuxInfo	1/0/N:24,25,23,22,10,1,11,2,8,9,3,12,4,15,16,5,17,6,13,14,7,26,20,18,19,21,27,34,28,29,35,30,31,32,33/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s5;s6;;s10;;s4;s7;s10;s8;s9;s5s15;s12s15s16s17;s11s13;s14s18s20;s18;s20;;;s16s24s25;d5;d6;d7;s2s3;s6s12;s7s13;s14s21;s17;s26;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s34;s35;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.0773,-3.2191,0;1.2952,-6.0931,0;3.2538,-.3343,0;4.3517,-4.1807,0;2.2652,-6.3362,0;1.4417,-3.4514,0;1.1673,-2.4898,0;1.7162,-4.413,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;2.9607,-5.6177,0;3.1073,-2.976,0;2.6862,-4.6561,0;1.8628,-1.7713,0;2.8328,-2.0144,0;2.1373,-2.7329,0;2.5583,-1.0528,0;4.5457,-6.7079,0;5.9342,-6.4397,0;5.1059,-5.8795,0;4.7728,-2.5006,0;.5996,-6.8116,0;3.9494,.3842,0;.5008,1.5426,0;1.0207,-5.1315,0;2.2838,-.0912,0;3.8028,-2.2575,0;3.86,-5.1804,0;5.666,-5.0512,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.8014,-3.962,0;4.6452,-4.5856,0;2.6794,-6.6163,0;2.0612,-6.7927,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.302,-4.1329,0;1.9201,-3.9565,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.8967,-3.8161,0;3.4523,-5.3557,0;3.2541,-6.0226,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;4.1315,-6.4278,0;4.9598,-6.988,0;4.2656,-7.1221,0;6.2143,-6.0255,0;5.6541,-6.8539,0;6.3484,-6.7198,0;4.2742,-5.4605,0;6.1648,-5.0866,0;
Duplicates	ChEBI5860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5860.sdf