CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00706_p7 (783)

Formula C₂₀H₂₉N₂O₅S

MW 409.52

InChIKey DRHKJLXJIQTDTD-JHPDYIGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.0958

PSA 112.84

MR 109.494

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.04528

PM7_Total_Energy_ev -4866.31157

PM7_Electronic_Energy_ev -40217.34242

PM7_Dipole_Debye 10.43144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.577

PM7_LUMO_Energy_ev -3.586

PM7_COSMO_Area_square_ang 425.04

PM7_COSMO_Volue_cubic_ang 498.83

PM7_Electron_Affinity_ev 3.586

PM7_Ionization_Energy_ev 11.577

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -7.5815

PM7_Electronigativity_ev 7.5815

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 7.192984889250407

OPENEYE_Name 2-(2-ethoxyphenoxy)ethyl-[(1~{R})-2-(4-methoxy-3-sulfamoyl-phenyl)-1-methyl-ethyl]ammonium

SMILES c1ccc(c(c1)OCC)OCC[NH2+]C(C)Cc2ccc(c(c2)S(=O)(=O)N)OC

Canonical_SMILES CCOc1ccccc1OCC[NH2+][C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C

InChI 1/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/fC20H29N2O5S/h22H,21H2/q+1

InChI_3D 1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1

AuxInfo 1/1/N:13,14,15,18,1,2,4,5,3,6,17,19,16,7,20,8,9,10,11,12,21,22,23,24,25,26,27,28/E:(23,24)/F:m/E:m/CRV:28.6/rA:57cCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;;s8;;s13;s17;s14s16;;s17s20;;;s11s15;s9s18;s10s19;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;-1.4641,6.7439,0;.8675,.4975,0;-.8675,1.5027,0;-.9603,7.6078,0;-2.9654,7.6137,0;-2.4641,6.7425,0;.8675,1.5027,0;0,2.0104,0;-1.4616,8.479,0;-2.4667,8.4864,0;2.7379,2.9972,0;-3.9641,4.1444,0;.0422,9.3384,0;-2.9641,5.8764,0;-1.7321,4.0104,0;1.7379,3.0001,0;-.866,3.5104,0;-3.4641,5.0104,0;-3.4642,10.2199,0;-2.5981,4.5104,0;-2.0987,9.8519,0;-3.8322,8.8544,0;-.9578,9.3428,0;1.735,2.0001,0;0,3.0104,0;-2.9655,9.3532,0;0,-.5,0;-1.3001,.2469,0;-1.2147,6.3105,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4603,7.6063,0;-3.4654,7.613,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.2141,3.7114,0;.04,8.8384,0;.0444,9.8384,0;.5422,9.3362,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.7394,3.5001,0;1.2379,3.0016,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,5.2604,0;-3.2136,10.6526,0;-3.9642,10.2206,0;-2.3481,4.9434,0;-2.8481,4.0774,0;

Duplicates DB00706_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p7.sdf

Formula	C₂₀H₂₉N₂O₅S
MW	409.52
InChIKey	DRHKJLXJIQTDTD-JHPDYIGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.0958
PSA	112.84
MR	109.494
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.04528
PM7_Total_Energy_ev	-4866.31157
PM7_Electronic_Energy_ev	-40217.34242
PM7_Dipole_Debye	10.43144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.577
PM7_LUMO_Energy_ev	-3.586
PM7_COSMO_Area_square_ang	425.04
PM7_COSMO_Volue_cubic_ang	498.83
PM7_Electron_Affinity_ev	3.586
PM7_Ionization_Energy_ev	11.577
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-7.5815
PM7_Electronigativity_ev	7.5815
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	7.192984889250407
OPENEYE_Name	2-(2-ethoxyphenoxy)ethyl-[(1~{R})-2-(4-methoxy-3-sulfamoyl-phenyl)-1-methyl-ethyl]ammonium
SMILES	c1ccc(c(c1)OCC)OCC[NH2+]C(C)Cc2ccc(c(c2)S(=O)(=O)N)OC
Canonical_SMILES	CCOc1ccccc1OCC[NH2+][C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C
InChI	1/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/fC20H29N2O5S/h22H,21H2/q+1
InChI_3D	1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1
AuxInfo	1/1/N:13,14,15,18,1,2,4,5,3,6,17,19,16,7,20,8,9,10,11,12,21,22,23,24,25,26,27,28/E:(23,24)/F:m/E:m/CRV:28.6/rA:57cCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;;s8;;s13;s17;s14s16;;s17s20;;;s11s15;s9s18;s10s19;s12s21d23d24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;-1.4641,6.7439,0;.8675,.4975,0;-.8675,1.5027,0;-.9603,7.6078,0;-2.9654,7.6137,0;-2.4641,6.7425,0;.8675,1.5027,0;0,2.0104,0;-1.4616,8.479,0;-2.4667,8.4864,0;2.7379,2.9972,0;-3.9641,4.1444,0;.0422,9.3384,0;-2.9641,5.8764,0;-1.7321,4.0104,0;1.7379,3.0001,0;-.866,3.5104,0;-3.4641,5.0104,0;-3.4642,10.2199,0;-2.5981,4.5104,0;-2.0987,9.8519,0;-3.8322,8.8544,0;-.9578,9.3428,0;1.735,2.0001,0;0,3.0104,0;-2.9655,9.3532,0;0,-.5,0;-1.3001,.2469,0;-1.2147,6.3105,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4603,7.6063,0;-3.4654,7.613,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.2141,3.7114,0;.04,8.8384,0;.0444,9.8384,0;.5422,9.3362,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-1.4821,4.4434,0;-1.9821,3.5774,0;1.7394,3.5001,0;1.2379,3.0016,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,5.2604,0;-3.2136,10.6526,0;-3.9642,10.2206,0;-2.3481,4.9434,0;-2.8481,4.0774,0;
Duplicates	DB00706_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p7.sdf