CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191592_s0 (105376)

Formula C₂₃H₃₈O₉

MW 458.55

InChIKey IJSYHUFAWPXPKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.65

logP 0.8498

PSA 149.07

MR 117.893

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.86207

PM7_Total_Energy_ev -5996.19748

PM7_Electronic_Energy_ev -53336.83233

PM7_Dipole_Debye 1.77343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 482.35

PM7_COSMO_Volue_cubic_ang 567

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.1575041831280504

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{R})-1-[(2~{S})-2-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butyl]hexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CCC(CC(CCCCC)OC2C(C(C(C(O2)CO)O)O)O)O)OC)O

Canonical_SMILES CCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)C[C@H](CCc1ccc(c(c1)OC)O)O

InChI 1/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3

InChI_3D 1S/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3/t15-,16+,19+,20+,21+,22-,23-/m0/s1

AuxInfo 1/0/N:12,13,16,18,19,20,14,1,17,2,3,21,15,4,22,23,5,6,10,8,7,9,11,29,30,25,27,26,28,31,32,24/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;;;s4;s10;s12;s14;s16;s18;s19;;s17s21;s20s21;s10s11;s5;s7;s8;s9;s15;s22;s6s13;s11s23;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:-3.9023,4.4693,0;-4.8422,4.8109,0;-3.3049,6.0983,0;-3.1328,5.108,0;-5.0142,5.8013,0;-4.2465,6.45,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.2506,1.6508,0;-5.3565,7.7796,0;-2.1944,4.7622,0;-2.5903,1.1954,0;5.3123,1.9965,0;-1.2561,4.4165,0;4.3739,2.3422,0;3.4356,2.688,0;2.4973,3.0337,0;.6206,3.7251,0;-.3178,4.0708,0;1.5589,3.3794,0;0,2.0104,0;-5.9541,6.1429,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;.028,5.0091,0;-4.4177,7.4352,0;1.2132,2.441,0;-3.8167,3.9767,0;-5.2255,4.4899,0;-2.9201,6.4176,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.4235,2.12,0;6.0778,1.1816,0;6.7198,1.478,0;-5.5287,7.3102,0;-5.1843,8.249,0;-5.8259,7.9518,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.1394,1.5274,0;5.4851,2.4657,0;-1.0832,4.8857,0;-1.4289,3.9474,0;4.2011,1.8731,0;4.5468,2.8114,0;3.2628,2.2188,0;3.6085,3.1571,0;2.3244,2.5645,0;2.6701,3.5028,0;.7934,4.1943,0;.4477,3.2559,0;-.4906,3.6016,0;1.7318,3.8486,0;-6.337,5.8213,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-.2919,5.3934,0;

Duplicates ChEBI191592_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191592_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191592_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191592_s0.sdf

Formula	C₂₃H₃₈O₉
MW	458.55
InChIKey	IJSYHUFAWPXPKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.65
logP	0.8498
PSA	149.07
MR	117.893
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.86207
PM7_Total_Energy_ev	-5996.19748
PM7_Electronic_Energy_ev	-53336.83233
PM7_Dipole_Debye	1.77343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	482.35
PM7_COSMO_Volue_cubic_ang	567
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.1575041831280504
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{R})-1-[(2~{S})-2-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)butyl]hexoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CCC(CC(CCCCC)OC2C(C(C(C(O2)CO)O)O)O)O)OC)O
Canonical_SMILES	CCCCC[C@@H](O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)C[C@H](CCc1ccc(c(c1)OC)O)O
InChI	1/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3
InChI_3D	1S/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3/t15-,16+,19+,20+,21+,22-,23-/m0/s1
AuxInfo	1/0/N:12,13,16,18,19,20,14,1,17,2,3,21,15,4,22,23,5,6,10,8,7,9,11,29,30,25,27,26,28,31,32,24/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;;;s4;s10;s12;s14;s16;s18;s19;;s17s21;s20s21;s10s11;s5;s7;s8;s9;s15;s22;s6s13;s11s23;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s27;s28;s29;s30;/rC:-3.9023,4.4693,0;-4.8422,4.8109,0;-3.3049,6.0983,0;-3.1328,5.108,0;-5.0142,5.8013,0;-4.2465,6.45,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.2506,1.6508,0;-5.3565,7.7796,0;-2.1944,4.7622,0;-2.5903,1.1954,0;5.3123,1.9965,0;-1.2561,4.4165,0;4.3739,2.3422,0;3.4356,2.688,0;2.4973,3.0337,0;.6206,3.7251,0;-.3178,4.0708,0;1.5589,3.3794,0;0,2.0104,0;-5.9541,6.1429,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;.028,5.0091,0;-4.4177,7.4352,0;1.2132,2.441,0;-3.8167,3.9767,0;-5.2255,4.4899,0;-2.9201,6.4176,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.4235,2.12,0;6.0778,1.1816,0;6.7198,1.478,0;-5.5287,7.3102,0;-5.1843,8.249,0;-5.8259,7.9518,0;-2.0216,5.2314,0;-2.3673,4.2931,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.1394,1.5274,0;5.4851,2.4657,0;-1.0832,4.8857,0;-1.4289,3.9474,0;4.2011,1.8731,0;4.5468,2.8114,0;3.2628,2.2188,0;3.6085,3.1571,0;2.3244,2.5645,0;2.6701,3.5028,0;.7934,4.1943,0;.4477,3.2559,0;-.4906,3.6016,0;1.7318,3.8486,0;-6.337,5.8213,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-.2919,5.3934,0;
Duplicates	ChEBI191592_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191592_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191592_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191592_s0.sdf