CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189032_s0 (103305)

Formula C₂₁H₂₈O₁₂

MW 472.45

InChIKey YGNHGXTZNFXTBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.56

logP -1.4864

PSA 173.6

MR 108.776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.37969

PM7_Total_Energy_ev -6499.31663

PM7_Electronic_Energy_ev -54015.70992

PM7_Dipole_Debye 2.46332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 464.25

PM7_COSMO_Volue_cubic_ang 532.81

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.834916230855435

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-3-hydroxy-4-methoxy-5-[(2~{S},3~{S},4~{R},5~{S})-2,3,5-trihydroxytetrahydropyran-4-yl]oxy-tetrahydrofuran-2-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCC2C(C(C(O2)OC3C(COC(C3O)O)O)OC)O)OC)O

Canonical_SMILES CO[C@@H]1[C@H](O[C@@H]([C@H]1O)COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O

InChI 1/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3

InChI_3D 1S/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+/t12-,14+,16+,17-,18+,19-,20-,21+/m0/s1

AuxInfo 1/0/N:19,20,1,7,2,8,3,10,21,4,5,11,6,16,9,13,14,12,15,17,18,25,26,22,27,28,29,30,33,31,23,24,32/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s11;;s12;s13;s13;s14;s15;;;s16;d9;s10s17;s16s18;s5;s11;s13;s14;s17;s6s19;s9s21;s12s18;s15s20;s1;s2;s3;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;/rC:-1.2282,-8.4634,0;-.5876,-9.2313,0;.1009,-7.3481,0;-.889,-7.5227,0;.4023,-9.0567,0;.7516,-8.1142,0;-1.533,-6.7576,0;-1.1924,-5.8174,0;-1.8363,-5.0524,0;-.8675,1.5027,0;-.8675,.4975,0;;2.211,-3.6679,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;.8675,1.5027,0;1.7656,-2.1083,0;2.0783,-7.0008,0;4.3504,-3.6048,0;-.5112,-3.937,0;-2.8209,-5.2275,0;0,2.0104,0;.9326,-2.6698,0;1.0429,-9.8246,0;-1.4629,-1.1481,0;2.0702,-4.658,0;2.5912,.7997,0;1.2132,2.441,0;1.7364,-7.9405,0;-1.4957,-4.1121,0;1.1236,-1.3417,0;3.4519,-3.1658,0;-1.7206,-8.5503,0;-.7593,-9.7009,0;.2705,-6.8777,0;-2.0252,-6.8452,0;-.7001,-5.7299,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.6961,-3.7893,0;1.0376,.0273,0;2.819,-2.3032,0;1.2464,-4.1293,0;1.3597,1.4149,0;2.1135,-1.7492,0;1.6085,-6.8298,0;2.5482,-7.1717,0;2.2493,-6.5309,0;4.5699,-3.1556,0;4.1309,-4.054,0;4.7997,-3.8243,0;-.4236,-4.4293,0;-.5988,-3.4447,0;.8705,-10.2939,0;-1.9551,-1.2359,0;2.4637,-4.9664,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI189032_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189032_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189032_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189032_s0.sdf

Formula	C₂₁H₂₈O₁₂
MW	472.45
InChIKey	YGNHGXTZNFXTBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.56
logP	-1.4864
PSA	173.6
MR	108.776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.37969
PM7_Total_Energy_ev	-6499.31663
PM7_Electronic_Energy_ev	-54015.70992
PM7_Dipole_Debye	2.46332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	464.25
PM7_COSMO_Volue_cubic_ang	532.81
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.834916230855435
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-3-hydroxy-4-methoxy-5-[(2~{S},3~{S},4~{R},5~{S})-2,3,5-trihydroxytetrahydropyran-4-yl]oxy-tetrahydrofuran-2-yl]methyl (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC2C(C(C(O2)OC3C(COC(C3O)O)O)OC)O)OC)O
Canonical_SMILES	CO[C@@H]1[C@H](O[C@@H]([C@H]1O)COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@H]1O)O
InChI	1/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3
InChI_3D	1S/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+/t12-,14+,16+,17-,18+,19-,20-,21+/m0/s1
AuxInfo	1/0/N:19,20,1,7,2,8,3,10,21,4,5,11,6,16,9,13,14,12,15,17,18,25,26,22,27,28,29,30,33,31,23,24,32/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s11;;s12;s13;s13;s14;s15;;;s16;d9;s10s17;s16s18;s5;s11;s13;s14;s17;s6s19;s9s21;s12s18;s15s20;s1;s2;s3;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;/rC:-1.2282,-8.4634,0;-.5876,-9.2313,0;.1009,-7.3481,0;-.889,-7.5227,0;.4023,-9.0567,0;.7516,-8.1142,0;-1.533,-6.7576,0;-1.1924,-5.8174,0;-1.8363,-5.0524,0;-.8675,1.5027,0;-.8675,.4975,0;;2.211,-3.6679,0;.8675,.4975,0;2.5534,-2.7268,0;1.2118,-3.6305,0;.8675,1.5027,0;1.7656,-2.1083,0;2.0783,-7.0008,0;4.3504,-3.6048,0;-.5112,-3.937,0;-2.8209,-5.2275,0;0,2.0104,0;.9326,-2.6698,0;1.0429,-9.8246,0;-1.4629,-1.1481,0;2.0702,-4.658,0;2.5912,.7997,0;1.2132,2.441,0;1.7364,-7.9405,0;-1.4957,-4.1121,0;1.1236,-1.3417,0;3.4519,-3.1658,0;-1.7206,-8.5503,0;-.7593,-9.7009,0;.2705,-6.8777,0;-2.0252,-6.8452,0;-.7001,-5.7299,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.6961,-3.7893,0;1.0376,.0273,0;2.819,-2.3032,0;1.2464,-4.1293,0;1.3597,1.4149,0;2.1135,-1.7492,0;1.6085,-6.8298,0;2.5482,-7.1717,0;2.2493,-6.5309,0;4.5699,-3.1556,0;4.1309,-4.054,0;4.7997,-3.8243,0;-.4236,-4.4293,0;-.5988,-3.4447,0;.8705,-10.2939,0;-1.9551,-1.2359,0;2.4637,-4.9664,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI189032_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189032_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189032_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189032_s0.sdf