CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08500 (8106)

Formula C₁₈H₂₁NO₆

MW 347.37

InChIKey ZCJBDRSKHARECB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 0.3047

PSA 111.41

MR 91.9069

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.73307

PM7_Total_Energy_ev -4450.65249

PM7_Electronic_Energy_ev -34301.28274

PM7_Dipole_Debye 2.55341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 344.57

PM7_COSMO_Volue_cubic_ang 397.76

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.9857483008181247

OPENEYE_Name (3~{S},5~{R},6~{R},7~{S},8~{S},9~{R})-9-(hydroxymethyl)-3-(2-naphthyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol

SMILES c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3

Canonical_SMILES OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2

InChI_3D 1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,18,8,9,10,12,16,14,13,15,17,19,25,23,22,24,20,21/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;;s13;s13;s14;s11s15;s16;s12;s16s17;s17s19;s13;s14;s15;s18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s15;s16;s18;s18;s19;s22;s23;s24;s25;/rC:8.7196,-.8771,0;8.1323,-1.6935,0;8.3057,.0338,0;7.1312,-1.5989,0;6.8972,1.0484,0;5.8975,1.1503,0;5.7248,-.5858,0;7.3095,.1373,0;6.7232,-.6799,0;5.3113,.3331,0;2.6088,.8144,0;3.57,.5074,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.8139,-2.5919,0;3.575,-.5016,0;1.5163,-.869,0;2.617,-.8182,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;9.2172,-.9263,0;8.3391,-2.1487,0;8.5979,.4396,0;6.8392,-2.0048,0;7.1893,1.4543,0;5.6921,1.6061,0;5.4339,-.9925,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.981,-.7935,0;-1.2225,1.9679,0;-1.808,-.9585,0;1.598,2.9193,0;1.4593,-3.7467,0;

Duplicates DB08500

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08500.sdf

Formula	C₁₈H₂₁NO₆
MW	347.37
InChIKey	ZCJBDRSKHARECB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	0.3047
PSA	111.41
MR	91.9069
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.73307
PM7_Total_Energy_ev	-4450.65249
PM7_Electronic_Energy_ev	-34301.28274
PM7_Dipole_Debye	2.55341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	344.57
PM7_COSMO_Volue_cubic_ang	397.76
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.9857483008181247
OPENEYE_Name	(3~{S},5~{R},6~{R},7~{S},8~{S},9~{R})-9-(hydroxymethyl)-3-(2-naphthyl)-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-triol
SMILES	c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3
Canonical_SMILES	OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc3c(c2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2
InChI_3D	1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,18,8,9,10,12,16,14,13,15,17,19,25,23,22,24,20,21/rA:46cCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;;s13;s13;s14;s11s15;s16;s12;s16s17;s17s19;s13;s14;s15;s18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s15;s16;s18;s18;s19;s22;s23;s24;s25;/rC:8.7196,-.8771,0;8.1323,-1.6935,0;8.3057,.0338,0;7.1312,-1.5989,0;6.8972,1.0484,0;5.8975,1.1503,0;5.7248,-.5858,0;7.3095,.1373,0;6.7232,-.6799,0;5.3113,.3331,0;2.6088,.8144,0;3.57,.5074,0;.5073,.8746,0;;1.5163,.8746,0;.5073,-.869,0;2.0197,-.0049,0;.8139,-2.5919,0;3.575,-.5016,0;1.5163,-.869,0;2.617,-.8182,0;-1.1364,1.4753,0;-1.3377,-1.1283,0;1.2146,2.5984,0;.9892,-3.5765,0;9.2172,-.9263,0;8.3391,-2.1487,0;8.5979,.4396,0;6.8392,-2.0048,0;7.1893,1.4543,0;5.6921,1.6061,0;5.4339,-.9925,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;.5945,1.3669,0;-.3831,.3213,0;1.9866,1.0444,0;.038,-1.0415,0;1.3062,-2.5043,0;.3217,-2.6795,0;3.981,-.7935,0;-1.2225,1.9679,0;-1.808,-.9585,0;1.598,2.9193,0;1.4593,-3.7467,0;
Duplicates	DB08500
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08500.sdf