CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9074 (4085)

Formula C₁₇H₂₄O₁₂

MW 420.37

InChIKey PSTHWEAXBIXPRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.7

logP -3.0879

PSA 173.6

MR 87.422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.70648

PM7_Total_Energy_ev -5955.14845

PM7_Electronic_Energy_ev -49516.87708

PM7_Dipole_Debye 4.30776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.103

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 375.41

PM7_COSMO_Volue_cubic_ang 449.2

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 10.103

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.797519755047658

OPENEYE_Name methyl (1~{S},2~{S},3~{S},7~{S},9~{S},11~{R})-11-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-6-carboxylate

SMILES C1=C(C2CC3OC(C2C(O1)OC4C(C(C(C(O4)CO)O)O)O)C(O3)O)C(=O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H]2O[C@H](C3)O[C@H]2O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3

InChI_3D 1S/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16+,17+/m1/s1

AuxInfo 1/0/N:16,4,17,1,5,2,11,12,6,9,8,10,7,3,14,13,15,27,24,23,25,18,26,28,19,21,20,22,29/rA:53cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s6;;s8;s8;s9;s4;s6;s7;s10;;s11;d3;s1s13;s7s12;s11s15;s12s14;s8;s9;s10;s14;s17;s3s16;s13s15;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;s26;s27;/rC:;-.502,.8736,0;-.0032,1.7403,0;-2.0075,1.7452,0;-1.5048,.8688,0;-2.0075,-.002,0;-3.0241,-.002,0;-1.1602,-4.5734,0;-2.1602,-4.5784,0;-.6594,-3.7077,0;-2.6646,-3.7089,0;-3.0186,1.7452,0;-1.5075,-.868,0;-3.9736,.3705,0;-1.1639,-2.8383,0;-.0056,3.4724,0;-4.0119,-2.5921,0;.9968,1.7417,0;-.5027,-.8708,0;-2.415,.8118,0;-2.169,-2.8344,0;-3.9686,1.3816,0;.485,-5.1701,0;-1.8494,-6.3005,0;.6799,-2.5814,0;-4.2219,-.5982,0;-4.7818,-1.9539,0;-.5044,2.6056,0;-1.3357,-1.8531,0;.5,-.0005,0;-2.0939,2.2377,0;-1.5373,1.9153,0;-1.2538,.4364,0;-1.5075,-.002,0;-3.117,-.4933,0;-1.2455,-5.066,0;-2.6295,-4.7508,0;-.2764,-4.0291,0;-3.0463,-4.0318,0;-3.1095,2.2369,0;-1.9775,-1.0386,0;-4.4695,.4343,0;-.694,-2.6672,0;-.4389,3.7218,0;.4278,3.223,0;.2438,3.9057,0;-4.331,-2.977,0;-3.6928,-2.2071,0;.5723,-5.6624,0;-2.2311,-6.6235,0;1.1499,-2.7519,0;-4.7034,-.7329,0;-5.2506,-2.1277,0;

Duplicates ChEBI9074

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9074.sdf

Formula	C₁₇H₂₄O₁₂
MW	420.37
InChIKey	PSTHWEAXBIXPRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.7
logP	-3.0879
PSA	173.6
MR	87.422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.70648
PM7_Total_Energy_ev	-5955.14845
PM7_Electronic_Energy_ev	-49516.87708
PM7_Dipole_Debye	4.30776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.103
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	375.41
PM7_COSMO_Volue_cubic_ang	449.2
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	10.103
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.797519755047658
OPENEYE_Name	methyl (1~{S},2~{S},3~{S},7~{S},9~{S},11~{R})-11-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-6-carboxylate
SMILES	C1=C(C2CC3OC(C2C(O1)OC4C(C(C(C(O4)CO)O)O)O)C(O3)O)C(=O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H]2O[C@H](C3)O[C@H]2O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3
InChI_3D	1S/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16+,17+/m1/s1
AuxInfo	1/0/N:16,4,17,1,5,2,11,12,6,9,8,10,7,3,14,13,15,27,24,23,25,18,26,28,19,21,20,22,29/rA:53cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2s4;s5;s6;;s8;s8;s9;s4;s6;s7;s10;;s11;d3;s1s13;s7s12;s11s15;s12s14;s8;s9;s10;s14;s17;s3s16;s13s15;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;s26;s27;/rC:;-.502,.8736,0;-.0032,1.7403,0;-2.0075,1.7452,0;-1.5048,.8688,0;-2.0075,-.002,0;-3.0241,-.002,0;-1.1602,-4.5734,0;-2.1602,-4.5784,0;-.6594,-3.7077,0;-2.6646,-3.7089,0;-3.0186,1.7452,0;-1.5075,-.868,0;-3.9736,.3705,0;-1.1639,-2.8383,0;-.0056,3.4724,0;-4.0119,-2.5921,0;.9968,1.7417,0;-.5027,-.8708,0;-2.415,.8118,0;-2.169,-2.8344,0;-3.9686,1.3816,0;.485,-5.1701,0;-1.8494,-6.3005,0;.6799,-2.5814,0;-4.2219,-.5982,0;-4.7818,-1.9539,0;-.5044,2.6056,0;-1.3357,-1.8531,0;.5,-.0005,0;-2.0939,2.2377,0;-1.5373,1.9153,0;-1.2538,.4364,0;-1.5075,-.002,0;-3.117,-.4933,0;-1.2455,-5.066,0;-2.6295,-4.7508,0;-.2764,-4.0291,0;-3.0463,-4.0318,0;-3.1095,2.2369,0;-1.9775,-1.0386,0;-4.4695,.4343,0;-.694,-2.6672,0;-.4389,3.7218,0;.4278,3.223,0;.2438,3.9057,0;-4.331,-2.977,0;-3.6928,-2.2071,0;.5723,-5.6624,0;-2.2311,-6.6235,0;1.1499,-2.7519,0;-4.7034,-.7329,0;-5.2506,-2.1277,0;
Duplicates	ChEBI9074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9074.sdf