CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182273_s0 (97467)

Formula C₂₁H₃₂O₁₁

MW 460.48

InChIKey DJDISCKFJXDADJ-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 10

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 -1.14

logP -2.0069

PSA 178.53

MR 107.812

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.03259

PM7_Total_Energy_ev -6259.41542

PM7_Electronic_Energy_ev -57482.1748

PM7_Dipole_Debye 2.34259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 417.94

PM7_COSMO_Volue_cubic_ang 545.98

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 2.3026510704038845

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(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(C(O3)CO)O)O)O)O)O)O

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

InChI_3D 1S/C21H32O11/c1-10(2-3-11-4-6-12(23)7-5-11)30-21-19(28)17(26)16(25)14(32-21)9-29-20-18(27)15(24)13(8-22)31-20/h4-7,10,13-28H,2-3,8-9H2,1H3/t10-,13+,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1

AuxInfo 1/0/N:16,20,17,1,2,3,4,18,19,21,5,6,13,12,9,8,7,11,10,14,15,30,24,27,26,25,29,28,31,32,22,23/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s7;s9;s8;s9;s11;s10;;s5;s13;s12;s17;s16s20;s13s14;s12s15;s6;s7;s8;s9;s10;s11;s18;s14s19;s15s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;s28;s29;s30;/rC:-2.0228,3.7745,0;-1.423,5.4025,0;-2.966,4.122,0;-2.3662,5.75,0;-1.2561,4.4165,0;-3.1425,5.1115,0;;-.8675,.4975,0;-6.1337,1.2337,0;.8675,.4975,0;-5.4876,.4685,0;-.8675,1.5027,0;-5.6042,2.0819,0;-4.5592,.8443,0;.8675,1.5027,0;2.4973,3.0337,0;-.3178,4.0708,0;-7.1789,2.8453,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;-4.632,1.8462,0;0,2.0104,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-7.3467,-.0277,0;2.5912,.7997,0;-4.6639,-1.0755,0;-8.0788,3.2814,0;-3.5748,1.0198,0;1.2132,2.441,0;-1.9372,3.2819,0;-1.0383,5.7219,0;-3.3494,3.801,0;-2.4497,6.243,0;-.321,-.3833,0;-1.36,.5838,0;-6.5281,1.5411,0;1.0376,.0273,0;-5.9015,.188,0;-1.0404,1.9719,0;-5.4353,2.5525,0;-4.4208,.3638,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-.1449,4.54,0;-.4906,3.6016,0;-7.397,2.3953,0;-6.9608,3.2952,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-7.8321,.0922,0;2.9122,.4164,0;-4.9282,-1.4999,0;-8.4926,3.0008,0;

Duplicates ChEBI182273_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182273_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182273_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182273_s0.sdf

Formula	C₂₁H₃₂O₁₁
MW	460.48
InChIKey	DJDISCKFJXDADJ-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	10
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	-1.14
logP	-2.0069
PSA	178.53
MR	107.812
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.03259
PM7_Total_Energy_ev	-6259.41542
PM7_Electronic_Energy_ev	-57482.1748
PM7_Dipole_Debye	2.34259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	417.94
PM7_COSMO_Volue_cubic_ang	545.98
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	2.3026510704038845
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-(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(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)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/c1-10(2-3-11-4-6-12(23)7-5-11)30-21-19(28)17(26)16(25)14(32-21)9-29-20-18(27)15(24)13(8-22)31-20/h4-7,10,13-28H,2-3,8-9H2,1H3
InChI_3D	1S/C21H32O11/c1-10(2-3-11-4-6-12(23)7-5-11)30-21-19(28)17(26)16(25)14(32-21)9-29-20-18(27)15(24)13(8-22)31-20/h4-7,10,13-28H,2-3,8-9H2,1H3/t10-,13+,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1
AuxInfo	1/0/N:16,20,17,1,2,3,4,18,19,21,5,6,13,12,9,8,7,11,10,14,15,30,24,27,26,25,29,28,31,32,22,23/E:(4,5)(6,7)/rA:64cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s7;s9;s8;s9;s11;s10;;s5;s13;s12;s17;s16s20;s13s14;s12s15;s6;s7;s8;s9;s10;s11;s18;s14s19;s15s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;s28;s29;s30;/rC:-2.0228,3.7745,0;-1.423,5.4025,0;-2.966,4.122,0;-2.3662,5.75,0;-1.2561,4.4165,0;-3.1425,5.1115,0;;-.8675,.4975,0;-6.1337,1.2337,0;.8675,.4975,0;-5.4876,.4685,0;-.8675,1.5027,0;-5.6042,2.0819,0;-4.5592,.8443,0;.8675,1.5027,0;2.4973,3.0337,0;-.3178,4.0708,0;-7.1789,2.8453,0;-2.5903,1.1954,0;.6206,3.7251,0;1.5589,3.3794,0;-4.632,1.8462,0;0,2.0104,0;-4.0809,5.4573,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-7.3467,-.0277,0;2.5912,.7997,0;-4.6639,-1.0755,0;-8.0788,3.2814,0;-3.5748,1.0198,0;1.2132,2.441,0;-1.9372,3.2819,0;-1.0383,5.7219,0;-3.3494,3.801,0;-2.4497,6.243,0;-.321,-.3833,0;-1.36,.5838,0;-6.5281,1.5411,0;1.0376,.0273,0;-5.9015,.188,0;-1.0404,1.9719,0;-5.4353,2.5525,0;-4.4208,.3638,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;-.1449,4.54,0;-.4906,3.6016,0;-7.397,2.3953,0;-6.9608,3.2952,0;-2.5025,.7032,0;-2.6781,1.6877,0;.7934,4.1943,0;.4477,3.2559,0;1.7318,3.8486,0;-4.4652,5.1374,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-7.8321,.0922,0;2.9122,.4164,0;-4.9282,-1.4999,0;-8.4926,3.0008,0;
Duplicates	ChEBI182273_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182273_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182273_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182273_s0.sdf