CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183997 (98735)

Formula C₁₉H₂₈O₁₀

MW 416.42

InChIKey UWKRNCNWJVCHGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.09

logP -2.4895

PSA 158.3

MR 96.2128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.42058

PM7_Total_Energy_ev -5663.45619

PM7_Electronic_Energy_ev -47415.46511

PM7_Dipole_Debye 3.81415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 410.84

PM7_COSMO_Volue_cubic_ang 480.38

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 2.083384717675941

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)tetrahydropyran-3,4-diol

SMILES c1ccc(cc1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO

InChI 1/C19H28O10/c20-8-12-13(22)14(23)15(29-18-16(24)19(25,9-21)10-27-18)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2

InChI_3D 1S/C19H28O10/c20-8-12-13(22)14(23)15(29-18-16(24)19(25,9-21)10-27-18)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,16,19,17,18,7,6,12,9,8,10,11,13,14,15,26,27,23,22,24,25,29,20,21,28/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s9;s10;s11;s7s11;s6;s12;s15;s16;s7s14;s12s13;s8;s9;s11;s15;s17;s18;s10s14;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;s26;s27;/rC:2.9454,7.1425,0;3.5874,6.3758,0;1.9594,6.9756,0;3.2399,5.4325,0;1.6119,6.0324,0;2.2504,5.2561,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;1.9046,4.3177,0;-1.4725,3.1448,0;6.9247,-.9087,0;1.5589,3.3794,0;5.2413,1.4795,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-1.8182,4.0831,0;7.8226,-1.3488,0;2.5912,.7997,0;1.2132,2.441,0;3.1182,7.6117,0;4.08,6.4614,0;1.6401,7.3603,0;3.5609,5.0492,0;1.1189,5.9489,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.1766,1.5824,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.1448,-.4597,0;6.7046,-1.3576,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-2.311,4.168,0;8.2377,-1.07,0;

Duplicates ChEBI183997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183997.sdf

Formula	C₁₉H₂₈O₁₀
MW	416.42
InChIKey	UWKRNCNWJVCHGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.09
logP	-2.4895
PSA	158.3
MR	96.2128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.42058
PM7_Total_Energy_ev	-5663.45619
PM7_Electronic_Energy_ev	-47415.46511
PM7_Dipole_Debye	3.81415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	410.84
PM7_COSMO_Volue_cubic_ang	480.38
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	2.083384717675941
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-5-[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)tetrahydropyran-3,4-diol
SMILES	c1ccc(cc1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
InChI	1/C19H28O10/c20-8-12-13(22)14(23)15(29-18-16(24)19(25,9-21)10-27-18)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2
InChI_3D	1S/C19H28O10/c20-8-12-13(22)14(23)15(29-18-16(24)19(25,9-21)10-27-18)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,16,19,17,18,7,6,12,9,8,10,11,13,14,15,26,27,23,22,24,25,29,20,21,28/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s9;s10;s11;s7s11;s6;s12;s15;s16;s7s14;s12s13;s8;s9;s11;s15;s17;s18;s10s14;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;s25;s26;s27;/rC:2.9454,7.1425,0;3.5874,6.3758,0;1.9594,6.9756,0;3.2399,5.4325,0;1.6119,6.0324,0;2.2504,5.2561,0;5.8865,.7095,0;;-.8675,.4975,0;.8675,.4975,0;4.3817,.1042,0;-.8675,1.5027,0;.8675,1.5027,0;4.3149,1.1019,0;5.3533,-.1384,0;1.9046,4.3177,0;-1.4725,3.1448,0;6.9247,-.9087,0;1.5589,3.3794,0;5.2413,1.4795,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.136,-1.6284,0;5.0102,-1.0777,0;-1.8182,4.0831,0;7.8226,-1.3488,0;2.5912,.7997,0;1.2132,2.441,0;3.1182,7.6117,0;4.08,6.4614,0;1.6401,7.3603,0;3.5609,5.0492,0;1.1189,5.9489,0;6.2343,1.0687,0;6.2798,.4008,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;3.882,.1227,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.1766,1.5824,0;2.3738,4.1449,0;1.4355,4.4906,0;-1.9417,2.9719,0;-1.0033,3.3177,0;7.1448,-.4597,0;6.7046,-1.3576,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.6722,-1.8152,0;5.3312,-1.4611,0;-2.311,4.168,0;8.2377,-1.07,0;
Duplicates	ChEBI183997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183997.sdf