CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181674_s0 (97131)

Formula C₂₁H₃₂O₁₁

MW 460.48

InChIKey QJVVGCSWIOLQDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.29

logP -2.0053

PSA 178.53

MR 107.85

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.22748

PM7_Total_Energy_ev -6259.37747

PM7_Electronic_Energy_ev -57167.92568

PM7_Dipole_Debye 5.35647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 419.83

PM7_COSMO_Volue_cubic_ang 542.71

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 2.467281663724625

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O

Canonical_SMILES OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3

InChI_3D 1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1

AuxInfo 1/0/N:16,20,17,1,2,3,4,18,19,7,21,5,6,12,9,8,10,11,13,14,15,30,24,26,25,27,28,29,31,22,32,23/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;s9;s10;s11;s7s11;;s5;s12;s15;s17;s16s20;s7s14;s12s13;s6;s8;s9;s10;s11;s15;s19;s14s18;s13s21;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;s28;s29;s30;/rC:4.5409,1.3562,0;5.1407,2.9843,0;5.4841,1.0087,0;6.0839,2.6367,0;4.3739,2.3422,0;6.2604,1.6472,0;-3.7598,5.2987,0;;-.8675,.4975,0;.8675,.4975,0;-2.303,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;-3.2897,6.1831,0;1.9046,4.3177,0;3.4356,2.688,0;-1.4725,3.1448,0;-4.9129,6.8372,0;2.4973,3.0337,0;1.5589,3.3794,0;-3.0604,4.5776,0;0,2.0104,0;7.1987,1.3015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1838,7.7576,0;-3.0157,7.1449,0;-5.8404,7.211,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1561,1.0369,0;5.0551,3.4769,0;5.5675,.5157,0;6.4672,2.9578,0;-4.0807,4.9153,0;-4.1746,5.578,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.8033,6.0295,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.679,5.1434,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;3.6085,3.1571,0;3.2628,2.2188,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-5.0997,6.3735,0;-4.726,7.301,0;2.6701,3.5028,0;2.3244,2.5645,0;1.0898,3.5522,0;7.2836,.8088,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.7347,7.9775,0;-3.3636,7.5039,0;-6.2341,6.9028,0;

Duplicates ChEBI181674_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181674_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181674_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181674_s0.sdf

Formula	C₂₁H₃₂O₁₁
MW	460.48
InChIKey	QJVVGCSWIOLQDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.29
logP	-2.0053
PSA	178.53
MR	107.85
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.22748
PM7_Total_Energy_ev	-6259.37747
PM7_Electronic_Energy_ev	-57167.92568
PM7_Dipole_Debye	5.35647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	419.83
PM7_COSMO_Volue_cubic_ang	542.71
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	2.467281663724625
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(2~{S},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CCC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3
InChI_3D	1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1
AuxInfo	1/0/N:16,20,17,1,2,3,4,18,19,7,21,5,6,12,9,8,10,11,13,14,15,30,24,26,25,27,28,29,31,22,32,23/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;;s9;s10;s11;s7s11;;s5;s12;s15;s17;s16s20;s7s14;s12s13;s6;s8;s9;s10;s11;s15;s19;s14s18;s13s21;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;s28;s29;s30;/rC:4.5409,1.3562,0;5.1407,2.9843,0;5.4841,1.0087,0;6.0839,2.6367,0;4.3739,2.3422,0;6.2604,1.6472,0;-3.7598,5.2987,0;;-.8675,.4975,0;.8675,.4975,0;-2.303,6.0117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1639,5.0215,0;-3.2897,6.1831,0;1.9046,4.3177,0;3.4356,2.688,0;-1.4725,3.1448,0;-4.9129,6.8372,0;2.4973,3.0337,0;1.5589,3.3794,0;-3.0604,4.5776,0;0,2.0104,0;7.1987,1.3015,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1838,7.7576,0;-3.0157,7.1449,0;-5.8404,7.211,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1561,1.0369,0;5.0551,3.4769,0;5.5675,.5157,0;6.4672,2.9578,0;-4.0807,4.9153,0;-4.1746,5.578,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.8033,6.0295,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.679,5.1434,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;3.6085,3.1571,0;3.2628,2.2188,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-5.0997,6.3735,0;-4.726,7.301,0;2.6701,3.5028,0;2.3244,2.5645,0;1.0898,3.5522,0;7.2836,.8088,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.7347,7.9775,0;-3.3636,7.5039,0;-6.2341,6.9028,0;
Duplicates	ChEBI181674_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181674_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181674_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181674_s0.sdf