CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181734_s0 (97164)

Formula C₂₅H₃₂O₁₂

MW 524.52

InChIKey LGFYNKGLEKBLDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.85

logP -1.1913

PSA 184.6

MR 124.708

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.5838

PM7_Total_Energy_ev -7045.05536

PM7_Electronic_Energy_ev -63671.08287

PM7_Dipole_Debye 4.28648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 500.62

PM7_COSMO_Volue_cubic_ang 590.57

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.754702993976615

OPENEYE_Name [(1~{R},4~{a}~{R},5~{S},7~{S},7~{a}~{S})-4~{a},7-dihydroxy-7-methyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-5-yl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2CC(C3C2(C=COC3OC4C(C(C(C(O4)CO)O)O)O)O)(C)O)OC

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2OC=C[C@]3([C@@H]2[C@@](C)(O)C[C@@H]3OC(=O)/C=C/c2ccc(cc2)OC)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C25H32O12/c1-24(31)11-16(36-17(27)8-5-13-3-6-14(33-2)7-4-13)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(12-26)35-22/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3

InChI_3D 1S/C25H32O12/c1-24(31)11-16(36-17(27)8-5-13-3-6-14(33-2)7-4-13)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(12-26)35-22/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5+/t15-,16-,18-,19-,20-,21-,22+,23+,24-,25-/m0/s1

AuxInfo 1/0/N:23,24,1,2,9,3,4,10,7,8,12,25,5,6,18,14,11,16,15,17,13,20,19,22,21,34,26,30,29,31,33,32,35,27,28,36,37/E:(3,4)(6,7)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;;;s12;;s15;s15;s16;s13;s17;s7s13s14;s12s13;s22;;s18;d11;s8s19;s18s20;s15;s16;s17;s21;s22;s25;s6s24;s11s14;s19s20;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:8.538,-.6853,0;7.6705,-2.1878,0;9.4085,-1.1879,0;8.541,-2.6904,0;7.6734,-1.1878,0;9.4144,-2.193,0;.868,-.4979,0;;6.8074,-.6877,0;5.9414,-1.1877,0;5.0754,-.6877,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;-1.7802,5.1144,0;-.9186,5.622,0;-1.7772,4.1144,0;-.0451,5.1245,0;.868,1.5137,0;-.9038,3.6169,0;1.736,-.0013,0;2.6938,1.3168,0;3.5598,1.8168,0;11.1465,-2.1931,0;.9414,4.9605,0;5.0754,.3123,0;0,1.0058,0;-.0333,4.1194,0;-3.5021,4.8021,0;-2.0539,6.9537,0;-2.3677,2.467,0;2.545,.5864,0;1.9822,2.9156,0;1.9278,4.7966,0;10.2804,-2.6931,0;4.2093,-1.1877,0;-.2595,2.8521,0;8.5373,-.1853,0;7.2371,-2.4372,0;9.8408,-.9367,0;8.5395,-3.1904,0;.8677,-.9979,0;-.4327,-.2506,0;6.8074,-.1877,0;5.9413,-1.6877,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;2.4904,-.7694,0;-1.9544,5.5831,0;-.5998,6.0072,0;-2.27,4.1992,0;.1222,5.5957,0;1.1901,1.8961,0;-1.2236,3.2326,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;10.8965,-1.7601,0;11.3965,-2.6261,0;11.5795,-1.9431,0;1.0234,5.4538,0;.8594,4.4673,0;-3.8254,5.1835,0;-1.8865,7.4249,0;-2.8596,2.3777,0;2.4928,1.0837,0;1.4849,2.9679,0;2.2455,5.1827,0;

Duplicates ChEBI181734_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181734_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181734_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181734_s0.sdf

Formula	C₂₅H₃₂O₁₂
MW	524.52
InChIKey	LGFYNKGLEKBLDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.85
logP	-1.1913
PSA	184.6
MR	124.708
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.5838
PM7_Total_Energy_ev	-7045.05536
PM7_Electronic_Energy_ev	-63671.08287
PM7_Dipole_Debye	4.28648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	500.62
PM7_COSMO_Volue_cubic_ang	590.57
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.754702993976615
OPENEYE_Name	[(1~{R},4~{a}~{R},5~{S},7~{S},7~{a}~{S})-4~{a},7-dihydroxy-7-methyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7~{a}-tetrahydrocyclopenta[c]pyran-5-yl] (~{E})-3-(4-methoxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2CC(C3C2(C=COC3OC4C(C(C(C(O4)CO)O)O)O)O)(C)O)OC
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2OC=C[C@]3([C@@H]2[C@@](C)(O)C[C@@H]3OC(=O)/C=C/c2ccc(cc2)OC)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C25H32O12/c1-24(31)11-16(36-17(27)8-5-13-3-6-14(33-2)7-4-13)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(12-26)35-22/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3
InChI_3D	1S/C25H32O12/c1-24(31)11-16(36-17(27)8-5-13-3-6-14(33-2)7-4-13)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(12-26)35-22/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5+/t15-,16-,18-,19-,20-,21-,22+,23+,24-,25-/m0/s1
AuxInfo	1/0/N:23,24,1,2,9,3,4,10,7,8,12,25,5,6,18,14,11,16,15,17,13,20,19,22,21,34,26,30,29,31,33,32,35,27,28,36,37/E:(3,4)(6,7)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;w9;s10;;;s12;;s15;s15;s16;s13;s17;s7s13s14;s12s13;s22;;s18;d11;s8s19;s18s20;s15;s16;s17;s21;s22;s25;s6s24;s11s14;s19s20;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:8.538,-.6853,0;7.6705,-2.1878,0;9.4085,-1.1879,0;8.541,-2.6904,0;7.6734,-1.1878,0;9.4144,-2.193,0;.868,-.4979,0;;6.8074,-.6877,0;5.9414,-1.1877,0;5.0754,-.6877,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,-.3126,0;-1.7802,5.1144,0;-.9186,5.622,0;-1.7772,4.1144,0;-.0451,5.1245,0;.868,1.5137,0;-.9038,3.6169,0;1.736,-.0013,0;2.6938,1.3168,0;3.5598,1.8168,0;11.1465,-2.1931,0;.9414,4.9605,0;5.0754,.3123,0;0,1.0058,0;-.0333,4.1194,0;-3.5021,4.8021,0;-2.0539,6.9537,0;-2.3677,2.467,0;2.545,.5864,0;1.9822,2.9156,0;1.9278,4.7966,0;10.2804,-2.6931,0;4.2093,-1.1877,0;-.2595,2.8521,0;8.5373,-.1853,0;7.2371,-2.4372,0;9.8408,-.9367,0;8.5395,-3.1904,0;.8677,-.9979,0;-.4327,-.2506,0;6.8074,-.1877,0;5.9413,-1.6877,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;2.4904,-.7694,0;-1.9544,5.5831,0;-.5998,6.0072,0;-2.27,4.1992,0;.1222,5.5957,0;1.1901,1.8961,0;-1.2236,3.2326,0;3.3098,2.2498,0;3.8098,1.3838,0;3.9928,2.0668,0;10.8965,-1.7601,0;11.3965,-2.6261,0;11.5795,-1.9431,0;1.0234,5.4538,0;.8594,4.4673,0;-3.8254,5.1835,0;-1.8865,7.4249,0;-2.8596,2.3777,0;2.4928,1.0837,0;1.4849,2.9679,0;2.2455,5.1827,0;
Duplicates	ChEBI181734_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181734_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181734_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181734_s0.sdf