CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5200 (2212)

Formula C₂₆H₄₂O₈

MW 482.61

InChIKey FQPATHNUIPAADA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.16

logP 0.8797

PSA 139.84

MR 126.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.17288

PM7_Total_Energy_ev -6123.06078

PM7_Electronic_Energy_ev -65267.7867

PM7_Dipole_Debye 1.89815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev 1.036

PM7_COSMO_Area_square_ang 429.02

PM7_COSMO_Volue_cubic_ang 599.29

PM7_Electron_Affinity_ev -1.036

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 10.009

PM7_Global_Hardness_ev 5.0045

PM7_Global_Softness_ev 0.1998201618543311

PM7_Chemical_Potential_ev -3.9685

PM7_Electronigativity_ev 3.9685

PM7_Back_Donation_Energy_ev -1.251125

PM7_Electrophilicity_ev 1.573483090218803

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},8~{R},9~{R},10~{R},11~{S},14~{S})-9-hydroxy-14-(hydroxymethyl)-6-isopropyl-3,10-dimethyl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=C2C(CCC2CO)C(C(C(C3=C(CCC31C)C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C

Canonical_SMILES OC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(C)C

InChI 1/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3

InChI_3D 1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1

AuxInfo 1/0/N:22,23,20,21,8,7,5,6,1,24,25,26,12,10,4,9,2,17,3,13,15,14,16,11,18,19,32,33,28,30,29,31,27,34/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s4;s5;;s7;s2s7;s2s8;s3;s9;s11s12;;s14;s14;s15;s16;s1s3s6;s12;s19;;;s10;s17;s4s22s23;s17s18;s13;s14;s15;s16;s24;s25;s11s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;/rC:3.2107,6.0553,0;4.0276,5.4785,0;1.6484,5.0686,0;.6933,5.3647,0;.6798,6.3647,0;1.6266,6.6865,0;5.1871,4.3499,0;5.629,5.247,0;4.1974,4.493,0;4.9124,5.9445,0;1.8182,4.0831,0;3.6206,3.6761,0;2.6351,3.5063,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2252,5.8855,0;4.5589,3.3304,0;2.7592,5.04,0;-1.3071,5.1181,0;-1.5094,3.7184,0;6.2574,7.0641,0;-2.5903,1.1954,0;-.7085,4.3171,0;0,2.0104,0;3.3684,1.9174,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.026,7.7039,0;-3.5748,1.0198,0;1.2132,2.441,0;3.3209,6.543,0;.1833,6.3057,0;.5692,6.8523,0;1.417,7.1405,0;2.0562,6.9423,0;5.6563,4.1771,0;5.0642,3.8653,0;5.9384,5.6398,0;6.052,4.9804,0;4.5461,4.8513,0;4.6344,6.3601,0;1.3203,4.1287,0;3.5751,3.1782,0;2.2508,3.1865,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.7318,3.7996,0;4.3861,2.8612,0;5.0281,3.1575,0;3.182,5.307,0;2.3365,4.773,0;3.0262,4.6173,0;-1.7076,4.8187,0;-.9066,5.4174,0;-1.6065,5.5186,0;-1.2101,3.3179,0;-1.8088,4.1189,0;-1.9099,3.4191,0;6.5773,6.6798,0;5.9375,7.4484,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.4091,3.9166,0;3.08,1.509,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.4951,7.531,0;-3.7449,.5497,0;

Duplicates ChEBI5200

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5200.sdf

Formula	C₂₆H₄₂O₈
MW	482.61
InChIKey	FQPATHNUIPAADA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.16
logP	0.8797
PSA	139.84
MR	126.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.17288
PM7_Total_Energy_ev	-6123.06078
PM7_Electronic_Energy_ev	-65267.7867
PM7_Dipole_Debye	1.89815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	1.036
PM7_COSMO_Area_square_ang	429.02
PM7_COSMO_Volue_cubic_ang	599.29
PM7_Electron_Affinity_ev	-1.036
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	10.009
PM7_Global_Hardness_ev	5.0045
PM7_Global_Softness_ev	0.1998201618543311
PM7_Chemical_Potential_ev	-3.9685
PM7_Electronigativity_ev	3.9685
PM7_Back_Donation_Energy_ev	-1.251125
PM7_Electrophilicity_ev	1.573483090218803
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},8~{R},9~{R},10~{R},11~{S},14~{S})-9-hydroxy-14-(hydroxymethyl)-6-isopropyl-3,10-dimethyl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C2C(CCC2CO)C(C(C(C3=C(CCC31C)C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C
Canonical_SMILES	OC[C@H]1CC[C@@H]2C1=C[C@@]1(C)CCC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(C)C
InChI	1/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3
InChI_3D	1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1
AuxInfo	1/0/N:22,23,20,21,8,7,5,6,1,24,25,26,12,10,4,9,2,17,3,13,15,14,16,11,18,19,32,33,28,30,29,31,27,34/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s4;s5;;s7;s2s7;s2s8;s3;s9;s11s12;;s14;s14;s15;s16;s1s3s6;s12;s19;;;s10;s17;s4s22s23;s17s18;s13;s14;s15;s16;s24;s25;s11s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;/rC:3.2107,6.0553,0;4.0276,5.4785,0;1.6484,5.0686,0;.6933,5.3647,0;.6798,6.3647,0;1.6266,6.6865,0;5.1871,4.3499,0;5.629,5.247,0;4.1974,4.493,0;4.9124,5.9445,0;1.8182,4.0831,0;3.6206,3.6761,0;2.6351,3.5063,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2252,5.8855,0;4.5589,3.3304,0;2.7592,5.04,0;-1.3071,5.1181,0;-1.5094,3.7184,0;6.2574,7.0641,0;-2.5903,1.1954,0;-.7085,4.3171,0;0,2.0104,0;3.3684,1.9174,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;7.026,7.7039,0;-3.5748,1.0198,0;1.2132,2.441,0;3.3209,6.543,0;.1833,6.3057,0;.5692,6.8523,0;1.417,7.1405,0;2.0562,6.9423,0;5.6563,4.1771,0;5.0642,3.8653,0;5.9384,5.6398,0;6.052,4.9804,0;4.5461,4.8513,0;4.6344,6.3601,0;1.3203,4.1287,0;3.5751,3.1782,0;2.2508,3.1865,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.7318,3.7996,0;4.3861,2.8612,0;5.0281,3.1575,0;3.182,5.307,0;2.3365,4.773,0;3.0262,4.6173,0;-1.7076,4.8187,0;-.9066,5.4174,0;-1.6065,5.5186,0;-1.2101,3.3179,0;-1.8088,4.1189,0;-1.9099,3.4191,0;6.5773,6.6798,0;5.9375,7.4484,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.4091,3.9166,0;3.08,1.509,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;7.4951,7.531,0;-3.7449,.5497,0;
Duplicates	ChEBI5200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5200.sdf