CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189039_s0 (103314)

Formula C₂₁H₂₈O₁₂

MW 472.45

InChIKey VFNCMPJNJCOCMS-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 15

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.43

logP -3.1329

PSA 195.6

MR 107.469

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.5839

PM7_Total_Energy_ev -6500.11544

PM7_Electronic_Energy_ev -59392.20224

PM7_Dipole_Debye 3.19357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 411.57

PM7_COSMO_Volue_cubic_ang 533.56

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 3.107510539629005

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2

InChI_3D 1S/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2/b7-6+/t11-,12-,14-,15-,16-,17-,18+,19-,20+,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,20,21,6,16,17,9,13,12,11,10,15,14,19,18,31,22,28,27,26,25,30,29,33,24,23,32/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s10;s11;s10;s11;s13;s12;s14;s15;s16;s17;d9;s17s18;s16s19;s10;s11;s12;s13;s14;s15;s20;s9s18;s19s21;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-4.324,3.6932,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-3.5748,1.0198,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;

Duplicates ChEBI189039_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189039_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189039_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189039_s0.sdf

Formula	C₂₁H₂₈O₁₂
MW	472.45
InChIKey	VFNCMPJNJCOCMS-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	15
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.43
logP	-3.1329
PSA	195.6
MR	107.469
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.5839
PM7_Total_Energy_ev	-6500.11544
PM7_Electronic_Energy_ev	-59392.20224
PM7_Dipole_Debye	3.19357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	411.57
PM7_COSMO_Volue_cubic_ang	533.56
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	3.107510539629005
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2
InChI_3D	1S/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2/b7-6+/t11-,12-,14-,15-,16-,17-,18+,19-,20+,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,20,21,6,16,17,9,13,12,11,10,15,14,19,18,31,22,28,27,26,25,30,29,33,24,23,32/E:(2,3)(4,5)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s10;s11;s10;s11;s13;s12;s14;s15;s16;s17;d9;s17s18;s16s19;s10;s11;s12;s13;s14;s15;s20;s9s18;s19s21;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;.2794,4.9165,0;.9192,4.1479,0;.5734,3.2096,0;;-6.2943,.8339,0;-.8675,.4975,0;-6.3031,1.8339,0;.8675,.4975,0;-5.4268,.3365,0;-5.4356,2.3417,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-4.324,3.6932,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;-4.5592,1.8494,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;2.5912,.7997,0;-4.2953,-.9985,0;-3.6887,4.4656,0;1.2132,2.441,0;-3.5748,1.0198,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-6.7873,.9174,0;-1.36,.5838,0;-6.4774,2.3026,0;1.0376,.0273,0;-5.7467,-.0478,0;-5.76,2.7221,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.3864,.3751,0;-4.7101,4.0109,0;-3.9378,3.3756,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-8.3485,1.897,0;2.9122,.4164,0;-4.464,-1.4692,0;-3.8644,4.9337,0;
Duplicates	ChEBI189039_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189039_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189039_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189039_s0.sdf