CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00706_p0 (782)

Formula C₂₀H₂₈N₂O₅S

MW 408.51

InChIKey DRHKJLXJIQTDTD-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.5129

PSA 108.26

MR 108.236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.79646

PM7_Total_Energy_ev -4858.99013

PM7_Electronic_Energy_ev -39539.47993

PM7_Dipole_Debye 3.80522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 425.34

PM7_COSMO_Volue_cubic_ang 494.36

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.58185797282803

OPENEYE_Name 5-[(2~{R})-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide

SMILES c1ccc(c(c1)OCC)OCCNC(C)Cc2ccc(c(c2)S(=O)(=O)N)OC

Canonical_SMILES CCOc1ccccc1OCCN[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)/f/h21H2

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)/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:56cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;-3.9653,6.6092,0;.8675,.4975,0;-.8675,1.5027,0;-4.4616,7.4774,0;-5.4693,5.7439,0;-4.4641,5.7425,0;.8675,1.5027,0;0,2.0104,0;-5.4668,7.4789,0;-5.9757,6.6121,0;2.7379,2.9972,0;-2.9641,3.1444,0;-5.4592,9.2109,0;-3.9641,4.8764,0;-1.7321,4.0104,0;1.7379,3.0001,0;-.866,3.5104,0;-3.4641,4.0104,0;-7.9757,6.615,0;-2.5981,4.5104,0;-6.9743,7.6136,0;-6.9772,5.6136,0;-5.963,8.3471,0;1.735,2.0001,0;0,3.0104,0;-6.9757,6.6136,0;0,-.5,0;-1.3001,.2469,0;-3.4653,6.6085,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.2103,7.9097,0;-5.7187,5.3105,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-3.3971,2.8944,0;-2.5311,3.3944,0;-2.7141,2.7114,0;-5.0273,8.959,0;-5.8911,9.4628,0;-5.2073,9.6428,0;-4.3971,4.6264,0;-3.5311,5.1264,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.7394,3.5001,0;1.2379,3.0016,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,3.7604,0;-8.2251,7.0484,0;-8.2264,6.1824,0;-2.5981,5.0104,0;

Duplicates DB00706_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p0.sdf

Formula	C₂₀H₂₈N₂O₅S
MW	408.51
InChIKey	DRHKJLXJIQTDTD-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.5129
PSA	108.26
MR	108.236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.79646
PM7_Total_Energy_ev	-4858.99013
PM7_Electronic_Energy_ev	-39539.47993
PM7_Dipole_Debye	3.80522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	425.34
PM7_COSMO_Volue_cubic_ang	494.36
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.58185797282803
OPENEYE_Name	5-[(2~{R})-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide
SMILES	c1ccc(c(c1)OCC)OCCNC(C)Cc2ccc(c(c2)S(=O)(=O)N)OC
Canonical_SMILES	CCOc1ccccc1OCCN[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)/f/h21H2
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)/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:56cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;-3.9653,6.6092,0;.8675,.4975,0;-.8675,1.5027,0;-4.4616,7.4774,0;-5.4693,5.7439,0;-4.4641,5.7425,0;.8675,1.5027,0;0,2.0104,0;-5.4668,7.4789,0;-5.9757,6.6121,0;2.7379,2.9972,0;-2.9641,3.1444,0;-5.4592,9.2109,0;-3.9641,4.8764,0;-1.7321,4.0104,0;1.7379,3.0001,0;-.866,3.5104,0;-3.4641,4.0104,0;-7.9757,6.615,0;-2.5981,4.5104,0;-6.9743,7.6136,0;-6.9772,5.6136,0;-5.963,8.3471,0;1.735,2.0001,0;0,3.0104,0;-6.9757,6.6136,0;0,-.5,0;-1.3001,.2469,0;-3.4653,6.6085,0;1.3001,.2469,0;-1.3012,1.7514,0;-4.2103,7.9097,0;-5.7187,5.3105,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-3.3971,2.8944,0;-2.5311,3.3944,0;-2.7141,2.7114,0;-5.0273,8.959,0;-5.8911,9.4628,0;-5.2073,9.6428,0;-4.3971,4.6264,0;-3.5311,5.1264,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.7394,3.5001,0;1.2379,3.0016,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,3.7604,0;-8.2251,7.0484,0;-8.2264,6.1824,0;-2.5981,5.0104,0;
Duplicates	DB00706_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00706_p0.sdf