CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14635_t1 (11924)

Formula C₂₁H₁₉O₉S

MW 447.44

InChIKey BAAPEFDXIWELFF-RMTQMYJLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 4.4094

PSA 147.97

MR 113.899

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.24403

PM7_Total_Energy_ev -5670.73903

PM7_Electronic_Energy_ev -40800.47543

PM7_Dipole_Debye 30.21436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.153

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 445.33

PM7_COSMO_Volue_cubic_ang 488.36

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 6.153

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -2.8405

PM7_Electronigativity_ev 2.8405

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 1.2178777735849056

OPENEYE_Name [4-[(1~{E},3~{Z},6~{E})-3-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-5-oxo-hepta-1,3,6-trienyl]-2-methoxy-phenyl] sulfate

SMILES c1cc(c(cc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)OS(=O)(=O)[O-])O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1OS(=O)(=O)O

InChI 1/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-13,23-24H,1-2H3,(H,25,26,27)/p-1/fC21H19O9S/q-1

InChI_3D 1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-13,23-24H,1-2H3,(H,25,26,27)/b7-3+,8-4+,17-13-

AuxInfo 1/1/N:19,20,13,14,1,2,15,16,3,4,5,6,21,7,8,17,18,9,10,11,12,22,23,26,24,25,27,28,29,30,31/E:(25,26,27)/F:m/E:m/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17w18;d17;s18;;;s9;;s11s19;s12s20;s10;d24d25s27s30;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s23;s26;/rC:;6.9347,2.9887,0;-.8675,.4975,0;7.7993,3.4913,0;.8675,1.5027,0;7.8024,1.4861,0;.8675,.4975,0;6.9318,1.9887,0;-.8675,1.5027,0;8.6699,2.9887,0;0,2.0104,0;8.6758,1.9835,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1969,-.0088,0;.866,3.5104,0;10.4079,1.9835,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1954,-1.0088,0;9.1799,4.8652,0;11.1799,4.8711,0;-1.735,2.0001,0;10.1769,5.8681,0;0,3.0104,0;9.5418,1.4835,0;10.1828,3.8681,0;10.1799,4.8681,0;0,-.5,0;6.5017,3.2387,0;-1.3001,.2469,0;7.7986,3.9913,0;1.3012,1.7514,0;7.8009,.9861,0;1.7321,-.5038,0;5.6324,1.7406,0;2.6003,.995,0;6.4963,.2393,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.1579,2.4165,0;10.6579,1.5505,0;10.8409,2.2335,0;4.3323,.9925,0;5.6281,-1.2594,0;-2.1673,1.7489,0;

Duplicates DB14635_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t1.sdf

Formula	C₂₁H₁₉O₉S
MW	447.44
InChIKey	BAAPEFDXIWELFF-RMTQMYJLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	4.4094
PSA	147.97
MR	113.899
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.24403
PM7_Total_Energy_ev	-5670.73903
PM7_Electronic_Energy_ev	-40800.47543
PM7_Dipole_Debye	30.21436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.153
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	445.33
PM7_COSMO_Volue_cubic_ang	488.36
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	6.153
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-2.8405
PM7_Electronigativity_ev	2.8405
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	1.2178777735849056
OPENEYE_Name	[4-[(1~{E},3~{Z},6~{E})-3-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-5-oxo-hepta-1,3,6-trienyl]-2-methoxy-phenyl] sulfate
SMILES	c1cc(c(cc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)OS(=O)(=O)[O-])O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1OS(=O)(=O)O
InChI	1/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-13,23-24H,1-2H3,(H,25,26,27)/p-1/fC21H19O9S/q-1
InChI_3D	1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-13,23-24H,1-2H3,(H,25,26,27)/b7-3+,8-4+,17-13-
AuxInfo	1/1/N:19,20,13,14,1,2,15,16,3,4,5,6,21,7,8,17,18,9,10,11,12,22,23,26,24,25,27,28,29,30,31/E:(25,26,27)/F:m/E:m/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17w18;d17;s18;;;s9;;s11s19;s12s20;s10;d24d25s27s30;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s23;s26;/rC:;6.9347,2.9887,0;-.8675,.4975,0;7.7993,3.4913,0;.8675,1.5027,0;7.8024,1.4861,0;.8675,.4975,0;6.9318,1.9887,0;-.8675,1.5027,0;8.6699,2.9887,0;0,2.0104,0;8.6758,1.9835,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1969,-.0088,0;.866,3.5104,0;10.4079,1.9835,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1954,-1.0088,0;9.1799,4.8652,0;11.1799,4.8711,0;-1.735,2.0001,0;10.1769,5.8681,0;0,3.0104,0;9.5418,1.4835,0;10.1828,3.8681,0;10.1799,4.8681,0;0,-.5,0;6.5017,3.2387,0;-1.3001,.2469,0;7.7986,3.9913,0;1.3012,1.7514,0;7.8009,.9861,0;1.7321,-.5038,0;5.6324,1.7406,0;2.6003,.995,0;6.4963,.2393,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.1579,2.4165,0;10.6579,1.5505,0;10.8409,2.2335,0;4.3323,.9925,0;5.6281,-1.2594,0;-2.1673,1.7489,0;
Duplicates	DB14635_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t1.sdf