CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11824 (9546)

Formula C₂₂H₂₆O₆

MW 386.44

InChIKey VWVKUNOPTJGDOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 0.9966

PSA 99.38

MR 102.107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.60908

PM7_Total_Energy_ev -4824.83496

PM7_Electronic_Energy_ev -40698.92145

PM7_Dipole_Debye 2.6784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 398.29

PM7_COSMO_Volue_cubic_ang 462.99

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.518395420312327

OPENEYE_Name (3~{S},3'~{R},4'~{S},5'~{S},6'~{R})-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1~{H}-isobenzofuran-3,2'-tetrahydropyran]-3',4',5'-triol

SMILES c1cc(cc2c1COC23C(C(C(C(O3)CO)O)O)O)Cc4ccc(cc4)CC

Canonical_SMILES OC[C@H]1O[C@]2(OCc3c2cc(cc3)Cc2ccc(cc2)CC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3

InChI_3D 1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1

AuxInfo 1/0/N:19,21,5,6,3,4,2,1,20,7,22,13,11,10,12,8,9,17,15,14,16,18,28,26,25,27,23,24/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s5d6;s2d7;s8;;s14;s14;s15;s9s16;;s10s12;s11s19;s17;s13s18;s17s18;s14;s15;s16;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:.866,-3.5,0;.866,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,-2.5,0;0,-4,0;-.866,-3.5,0;;0,2.0104,0;0,-2,0;-.2079,-4.9781,0;-2.8963,-3.0102,0;-3.5655,-3.7533,0;-1.9182,-3.2181,0;-3.2564,-4.7044,0;-1.6092,-4.1691,0;-1,3.0104,0;0,-1,0;0,3.0104,0;-3.3175,-6.4533,0;-1.2024,-5.0827,0;-2.2783,-4.9123,0;-4.3804,-2.0828,0;-5.1106,-4.5749,0;-1.8571,-1.4691,0;-3.3524,-7.4527,0;1.299,-3.75,0;1.299,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-2.25,0;.2894,-5.0304,0;-.2079,-5.4781,0;-2.709,-2.5466,0;-3.8733,-3.3593,0;-1.4231,-3.1485,0;-3.7516,-4.774,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;-2.8178,-6.4707,0;-3.8172,-6.4358,0;-4.363,-1.5831,0;-5.5346,-4.3099,0;-2.2811,-1.2042,0;-2.9284,-7.7176,0;

Duplicates DB11824

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11824.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11824.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11824.sdf

Formula	C₂₂H₂₆O₆
MW	386.44
InChIKey	VWVKUNOPTJGDOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	0.9966
PSA	99.38
MR	102.107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.60908
PM7_Total_Energy_ev	-4824.83496
PM7_Electronic_Energy_ev	-40698.92145
PM7_Dipole_Debye	2.6784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	398.29
PM7_COSMO_Volue_cubic_ang	462.99
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.518395420312327
OPENEYE_Name	(3~{S},3'~{R},4'~{S},5'~{S},6'~{R})-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1~{H}-isobenzofuran-3,2'-tetrahydropyran]-3',4',5'-triol
SMILES	c1cc(cc2c1COC23C(C(C(C(O3)CO)O)O)O)Cc4ccc(cc4)CC
Canonical_SMILES	OC[C@H]1O[C@]2(OCc3c2cc(cc3)Cc2ccc(cc2)CC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3
InChI_3D	1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
AuxInfo	1/0/N:19,21,5,6,3,4,2,1,20,7,22,13,11,10,12,8,9,17,15,14,16,18,28,26,25,27,23,24/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s5d6;s2d7;s8;;s14;s14;s15;s9s16;;s10s12;s11s19;s17;s13s18;s17s18;s14;s15;s16;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:.866,-3.5,0;.866,-2.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,-2.5,0;0,-4,0;-.866,-3.5,0;;0,2.0104,0;0,-2,0;-.2079,-4.9781,0;-2.8963,-3.0102,0;-3.5655,-3.7533,0;-1.9182,-3.2181,0;-3.2564,-4.7044,0;-1.6092,-4.1691,0;-1,3.0104,0;0,-1,0;0,3.0104,0;-3.3175,-6.4533,0;-1.2024,-5.0827,0;-2.2783,-4.9123,0;-4.3804,-2.0828,0;-5.1106,-4.5749,0;-1.8571,-1.4691,0;-3.3524,-7.4527,0;1.299,-3.75,0;1.299,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-2.25,0;.2894,-5.0304,0;-.2079,-5.4781,0;-2.709,-2.5466,0;-3.8733,-3.3593,0;-1.4231,-3.1485,0;-3.7516,-4.774,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,-1,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;-2.8178,-6.4707,0;-3.8172,-6.4358,0;-4.363,-1.5831,0;-5.5346,-4.3099,0;-2.2811,-1.2042,0;-2.9284,-7.7176,0;
Duplicates	DB11824
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11824.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11824.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11824.sdf