CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181101_s0 (96788)

Formula C₂₅H₄₂O₇

MW 454.6

InChIKey LRKGVEXMBFESEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.9089

PSA 119.61

MR 122.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.26326

PM7_Total_Energy_ev -5705.11876

PM7_Electronic_Energy_ev -58254.36069

PM7_Dipole_Debye 7.91444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 439.4

PM7_COSMO_Volue_cubic_ang 583.78

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 1.7666160431654676

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2-[(2~{S},4~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-hydroxy-4-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-4~{a},8,8-trimethyl-3-methylene-decalin-2-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1(=C)C(C2(CCC(C(C2CC1OC3C(C(C(CO3)O)O)O)(C)C)O)C)CCC(=CCO)C

Canonical_SMILES OC/C=C(CC[C@@H]1C(=C)[C@@H](O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)/C

InChI 1/C25H42O7/c1-14(9-11-26)6-7-16-15(2)18(32-23-22(30)21(29)17(27)13-31-23)12-19-24(3,4)20(28)8-10-25(16,19)5/h9,16-23,26-30H,2,6-8,10-13H2,1,3-5H3

InChI_3D 1S/C25H42O7/c1-14(9-11-26)6-7-16-15(2)18(32-23-22(30)21(29)17(27)13-31-23)12-19-24(3,4)20(28)8-10-25(16,19)5/h9,16-23,26-30H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16-,17+,18+,19+,20-,21+,22+,23-,25-/m1/s1

AuxInfo 1/0/N:19,2,21,22,20,24,25,5,3,6,23,7,8,4,1,9,13,10,11,12,14,15,16,18,17,31,28,27,29,30,26,32/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;;s1;s1s7;s7;s5;s8;s13;s14;s15;s6s9s11;s11s12;s4;s17;s18;s18;s3;s4;s9s24;s8s16;s12;s13;s14;s15;s23;s10s16;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;/rC:2.9455,4.2789,0;2.9377,2.529,0;4.4313,.4835,0;5.078,1.2462,0;4.6986,7.2791,0;4.6912,6.2743,0;2.0776,5.7924,0;-.8675,1.5027,0;3.8135,4.7766,0;2.0775,4.7869,0;2.9542,6.285,0;3.83,7.7859,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8229,5.7782,0;2.954,7.2878,0;6.0619,1.0675,0;2.9534,5.2842,0;1.2299,6.9875,0;2.3626,8.9349,0;4.7685,-.458,0;4.7408,2.1876,0;4.4036,3.1291,0;0,2.0104,0;4.9619,9.1206,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.1056,-1.3994,0;1.4725,3.1448,0;3.3696,2.277,0;2.5036,2.2809,0;3.9393,.5728,0;4.8722,7.748,0;5.1904,7.1891,0;5.1841,6.3579,0;4.8596,5.8035,0;1.5848,5.7075,0;1.9102,6.2636,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.3065,4.8598,0;1.5853,4.8747,0;3.3877,6.5341,0;3.5108,8.1708,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.9725,.5756,0;6.1512,1.5595,0;6.5538,.9782,0;3.2003,4.8495,0;2.7064,5.719,0;2.5186,5.0373,0;1.1441,7.4801,0;1.3157,6.4949,0;.7373,6.9017,0;1.892,8.7659,0;2.8331,9.1039,0;2.1936,9.4055,0;5.2392,-.2894,0;4.2977,-.6266,0;4.2701,2.019,0;5.2115,2.3562,0;3.9329,2.9605,0;4.8743,3.2977,0;4.7933,9.5913,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.5976,-1.4888,0;

Duplicates ChEBI181101_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181101_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181101_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181101_s0.sdf

Formula	C₂₅H₄₂O₇
MW	454.6
InChIKey	LRKGVEXMBFESEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.9089
PSA	119.61
MR	122.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.26326
PM7_Total_Energy_ev	-5705.11876
PM7_Electronic_Energy_ev	-58254.36069
PM7_Dipole_Debye	7.91444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	439.4
PM7_COSMO_Volue_cubic_ang	583.78
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	1.7666160431654676
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2-[(2~{S},4~{S},4~{a}~{S},7~{R},8~{a}~{R})-7-hydroxy-4-[(~{Z})-5-hydroxy-3-methyl-pent-3-enyl]-4~{a},8,8-trimethyl-3-methylene-decalin-2-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1(=C)C(C2(CCC(C(C2CC1OC3C(C(C(CO3)O)O)O)(C)C)O)C)CCC(=CCO)C
Canonical_SMILES	OC/C=C(CC[C@@H]1C(=C)[C@@H](O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)/C
InChI	1/C25H42O7/c1-14(9-11-26)6-7-16-15(2)18(32-23-22(30)21(29)17(27)13-31-23)12-19-24(3,4)20(28)8-10-25(16,19)5/h9,16-23,26-30H,2,6-8,10-13H2,1,3-5H3
InChI_3D	1S/C25H42O7/c1-14(9-11-26)6-7-16-15(2)18(32-23-22(30)21(29)17(27)13-31-23)12-19-24(3,4)20(28)8-10-25(16,19)5/h9,16-23,26-30H,2,6-8,10-13H2,1,3-5H3/b14-9-/t16-,17+,18+,19+,20-,21+,22+,23-,25-/m1/s1
AuxInfo	1/0/N:19,2,21,22,20,24,25,5,3,6,23,7,8,4,1,9,13,10,11,12,14,15,16,18,17,31,28,27,29,30,26,32/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s5;;;s1;s1s7;s7;s5;s8;s13;s14;s15;s6s9s11;s11s12;s4;s17;s18;s18;s3;s4;s9s24;s8s16;s12;s13;s14;s15;s23;s10s16;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;s30;s31;/rC:2.9455,4.2789,0;2.9377,2.529,0;4.4313,.4835,0;5.078,1.2462,0;4.6986,7.2791,0;4.6912,6.2743,0;2.0776,5.7924,0;-.8675,1.5027,0;3.8135,4.7766,0;2.0775,4.7869,0;2.9542,6.285,0;3.83,7.7859,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8229,5.7782,0;2.954,7.2878,0;6.0619,1.0675,0;2.9534,5.2842,0;1.2299,6.9875,0;2.3626,8.9349,0;4.7685,-.458,0;4.7408,2.1876,0;4.4036,3.1291,0;0,2.0104,0;4.9619,9.1206,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.1056,-1.3994,0;1.4725,3.1448,0;3.3696,2.277,0;2.5036,2.2809,0;3.9393,.5728,0;4.8722,7.748,0;5.1904,7.1891,0;5.1841,6.3579,0;4.8596,5.8035,0;1.5848,5.7075,0;1.9102,6.2636,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.3065,4.8598,0;1.5853,4.8747,0;3.3877,6.5341,0;3.5108,8.1708,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.9725,.5756,0;6.1512,1.5595,0;6.5538,.9782,0;3.2003,4.8495,0;2.7064,5.719,0;2.5186,5.0373,0;1.1441,7.4801,0;1.3157,6.4949,0;.7373,6.9017,0;1.892,8.7659,0;2.8331,9.1039,0;2.1936,9.4055,0;5.2392,-.2894,0;4.2977,-.6266,0;4.2701,2.019,0;5.2115,2.3562,0;3.9329,2.9605,0;4.8743,3.2977,0;4.7933,9.5913,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.5976,-1.4888,0;
Duplicates	ChEBI181101_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181101_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181101_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181101_s0.sdf