CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14635_t0 (11923)

Formula C₂₁H₂₀O₉S

MW 448.44

InChIKey NEJVQQBBTRFOHB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

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 1.78

logP 3.9267

PSA 144.81

MR 113.001

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.30003

PM7_Total_Energy_ev -5681.5712

PM7_Electronic_Energy_ev -42034.12067

PM7_Dipole_Debye 2.39294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 450.55

PM7_COSMO_Volue_cubic_ang 500.1

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 3.363340788601723

OPENEYE_Name [4-[(1~{E},6~{E})-7-(4-hydroxy-3-methoxy-phenyl)-3,5-dioxo-hepta-1,6-dienyl]-2-methoxy-phenyl] hydrogen sulfate

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

Canonical_SMILES COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)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/h3-12,24H,13H2,1-2H3,(H,25,26,27)/f/h25H

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/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+

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:19,20,13,14,1,2,15,16,3,4,5,6,21,7,8,17,18,9,10,11,12,22,23,26,27,24,25,28,29,30,31/E:(26,27)/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17s18;d17;d18;;;s9;;s11s19;s12s20;s10;d24d25s27s30;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4874,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0255,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;.866,3.5104,0;9.5292,-2.5255,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;11.4108,-.0212,0;12.4159,-1.7503,0;-1.735,2.0001,0;12.7779,-.3832,0;0,3.0104,0;8.6632,-2.0255,0;11.0488,-1.3883,0;11.9134,-.8857,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.7792,-2.0924,0;9.2792,-2.9585,0;9.9622,-2.7755,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;12.7764,.1168,0;

Duplicates DB14635_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t0.sdf

Formula	C₂₁H₂₀O₉S
MW	448.44
InChIKey	NEJVQQBBTRFOHB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
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	1.78
logP	3.9267
PSA	144.81
MR	113.001
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.30003
PM7_Total_Energy_ev	-5681.5712
PM7_Electronic_Energy_ev	-42034.12067
PM7_Dipole_Debye	2.39294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	450.55
PM7_COSMO_Volue_cubic_ang	500.1
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	3.363340788601723
OPENEYE_Name	[4-[(1~{E},6~{E})-7-(4-hydroxy-3-methoxy-phenyl)-3,5-dioxo-hepta-1,6-dienyl]-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)OS(=O)(=O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)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/h3-12,24H,13H2,1-2H3,(H,25,26,27)/f/h25H
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/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+
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:19,20,13,14,1,2,15,16,3,4,5,6,21,7,8,17,18,9,10,11,12,22,23,26,27,24,25,28,29,30,31/E:(26,27)/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17s18;d17;d18;;;s9;;s11s19;s12s20;s10;d24d25s27s30;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:;8.6632,.985,0;-.8675,.4975,0;9.5307,.4875,0;.8675,1.5027,0;7.7957,-.5178,0;.8675,.4975,0;7.7957,.4874,0;-.8675,1.5027,0;9.5307,-.5177,0;0,2.0104,0;8.6632,-1.0255,0;1.7328,-.0038,0;6.9304,.9887,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1983,.9912,0;.866,3.5104,0;9.5292,-2.5255,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1998,1.9912,0;11.4108,-.0212,0;12.4159,-1.7503,0;-1.735,2.0001,0;12.7779,-.3832,0;0,3.0104,0;8.6632,-2.0255,0;11.0488,-1.3883,0;11.9134,-.8857,0;0,-.5,0;8.6632,1.485,0;-1.3001,.2469,0;9.9633,.7381,0;1.3012,1.7514,0;7.3619,-.7665,0;1.7321,-.5038,0;6.9311,1.4887,0;2.6003,.995,0;6.0629,-.01,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.7792,-2.0924,0;9.2792,-2.9585,0;9.9622,-2.7755,0;4.0822,.9259,0;4.581,.0591,0;-2.1673,1.7489,0;12.7764,.1168,0;
Duplicates	DB14635_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14635_t0.sdf