CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177979_s0 (94184)

Formula C₂₅H₃₄O₁₁

MW 510.54

InChIKey HLXHWKRKFDBAEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.11

logP -0.1749

PSA 179.28

MR 127.672

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.13143

PM7_Total_Energy_ev -6777.19006

PM7_Electronic_Energy_ev -66013.93108

PM7_Dipole_Debye 6.03228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 454.26

PM7_COSMO_Volue_cubic_ang 611.08

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.3082632775119616

OPENEYE_Name 7-[(~{E},4~{R},6~{R})-4,7-dihydroxy-3,7-dimethyl-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oct-2-enoxy]chromen-2-one

SMILES c1cc(cc2c1ccc(=O)o2)OCC=C(C)C(CC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H](C(O)(C)C)C[C@H](/C(=C/COc2ccc3c(c2)oc(=O)cc3)/C)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3

InChI_3D 1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+/t16-,18+,19-,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:17,18,19,1,7,2,8,10,20,3,22,21,11,4,6,23,5,15,24,9,13,12,14,16,25,32,33,26,30,29,31,34,35,27,28,36/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;w10;;s12;s12;s13;s14;s11;;;s10;s15;;s11s22;s22;s18s19s24;d9;s5s9;s15s16;s12;s13;s14;s21;s23;s25;s6s20;s16s24;s1;s2;s3;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;s31;s32;s33;s34;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;-2.5936,-.5021,0;-2.691,-5.7176,0;-1.9225,-5.0777,0;-3.6314,-5.3774,0;-2.0961,-4.0876,0;-3.805,-4.3873,0;-1.726,-.9995,0;-6.5543,-1.6479,0;-6.9162,-3.015,0;-1.732,1.0005,0;-.3461,-4.0927,0;-4.3226,-1.5073,0;-3.4581,-1.0047,0;-5.1871,-2.0099,0;-6.0517,-2.5124,0;4.3446,1.5014,0;2.6052,1.5109,0;-3.0382,-3.7374,0;-3.566,-7.2331,0;-1.0518,-6.5958,0;-5.3814,-5.3774,0;.6539,-4.0956,0;-2.9555,-1.8692,0;-5.5491,-3.377,0;-.8675,1.5031,0;-4.6845,-2.8744,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.0303,.7466,0;-2.3086,-6.0397,0;-1.4523,-4.9076,0;-3.7177,-5.8699,0;-2.0069,-3.5956,0;-4.2747,-4.5588,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-6.122,-1.3966,0;-6.9865,-1.8992,0;-6.8056,-1.2157,0;-7.1675,-2.5828,0;-6.6649,-3.4473,0;-7.3484,-3.2663,0;-1.9833,1.4328,0;-1.4807,.5682,0;-.3475,-4.5927,0;-.3446,-3.5927,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-3.7094,-.5724,0;-5.4384,-1.5776,0;-3.3159,-7.6661,0;-.5518,-6.5972,0;-5.6314,-5.8105,0;.9026,-4.5293,0;-3.2042,-2.303,0;-5.7978,-3.8107,0;

Duplicates ChEBI177979_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177979_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177979_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177979_s0.sdf

Formula	C₂₅H₃₄O₁₁
MW	510.54
InChIKey	HLXHWKRKFDBAEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.11
logP	-0.1749
PSA	179.28
MR	127.672
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.13143
PM7_Total_Energy_ev	-6777.19006
PM7_Electronic_Energy_ev	-66013.93108
PM7_Dipole_Debye	6.03228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	454.26
PM7_COSMO_Volue_cubic_ang	611.08
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.3082632775119616
OPENEYE_Name	7-[(~{E},4~{R},6~{R})-4,7-dihydroxy-3,7-dimethyl-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-oct-2-enoxy]chromen-2-one
SMILES	c1cc(cc2c1ccc(=O)o2)OCC=C(C)C(CC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H](C(O)(C)C)C[C@H](/C(=C/COc2ccc3c(c2)oc(=O)cc3)/C)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3
InChI_3D	1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+/t16-,18+,19-,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:17,18,19,1,7,2,8,10,20,3,22,21,11,4,6,23,5,15,24,9,13,12,14,16,25,32,33,26,30,29,31,34,35,27,28,36/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;w10;;s12;s12;s13;s14;s11;;;s10;s15;;s11s22;s22;s18s19s24;d9;s5s9;s15s16;s12;s13;s14;s21;s23;s25;s6s20;s16s24;s1;s2;s3;s7;s8;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;s31;s32;s33;s34;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5966,.4979,0;-2.5936,-.5021,0;-2.691,-5.7176,0;-1.9225,-5.0777,0;-3.6314,-5.3774,0;-2.0961,-4.0876,0;-3.805,-4.3873,0;-1.726,-.9995,0;-6.5543,-1.6479,0;-6.9162,-3.015,0;-1.732,1.0005,0;-.3461,-4.0927,0;-4.3226,-1.5073,0;-3.4581,-1.0047,0;-5.1871,-2.0099,0;-6.0517,-2.5124,0;4.3446,1.5014,0;2.6052,1.5109,0;-3.0382,-3.7374,0;-3.566,-7.2331,0;-1.0518,-6.5958,0;-5.3814,-5.3774,0;.6539,-4.0956,0;-2.9555,-1.8692,0;-5.5491,-3.377,0;-.8675,1.5031,0;-4.6845,-2.8744,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.0303,.7466,0;-2.3086,-6.0397,0;-1.4523,-4.9076,0;-3.7177,-5.8699,0;-2.0069,-3.5956,0;-4.2747,-4.5588,0;-1.4773,-.5657,0;-1.9748,-1.4332,0;-1.2923,-1.2482,0;-6.122,-1.3966,0;-6.9865,-1.8992,0;-6.8056,-1.2157,0;-7.1675,-2.5828,0;-6.6649,-3.4473,0;-7.3484,-3.2663,0;-1.9833,1.4328,0;-1.4807,.5682,0;-.3475,-4.5927,0;-.3446,-3.5927,0;-4.0713,-1.9395,0;-4.5739,-1.075,0;-3.7094,-.5724,0;-5.4384,-1.5776,0;-3.3159,-7.6661,0;-.5518,-6.5972,0;-5.6314,-5.8105,0;.9026,-4.5293,0;-3.2042,-2.303,0;-5.7978,-3.8107,0;
Duplicates	ChEBI177979_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177979_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177979_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177979_s0.sdf