CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13523_s0_p0 (11284)

Formula C₁₇H₂₅N₃O₅S

MW 383.46

InChIKey RYJXBGGBZJGVQF-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.8413

PSA 119.34

MR 101.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.78241

PM7_Total_Energy_ev -4635.91355

PM7_Electronic_Energy_ev -37080.93021

PM7_Dipole_Debye 5.69027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 391.69

PM7_COSMO_Volue_cubic_ang 453.58

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 3.0509840875186476

OPENEYE_Name ~{N}-[[(1~{R},2~{R})-1-allylpyrrolidin-2-yl]methyl]-2,3-dimethoxy-5-sulfamoyl-benzamide

SMILES c1c(c(c(cc1S(=O)(=O)N)OC)OC)C(=O)NCC2CCCN2CC=C

Canonical_SMILES C=CCN1CCC[C@@H]1CNC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N

InChI 1/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2

InChI_3D 1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m1/s1

AuxInfo 1/1/N:7,14,15,8,10,11,16,12,1,2,17,13,6,3,4,5,9,19,20,18,21,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;d7;s3;;s10;s10;s11;;;s8;s13;s12s13s16;;s9s17;d9;;;s4s14;s5s15;s6s19d22d23;s1;s2;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;/rC:5.197,4.1967,0;5.1963,5.9317,0;4.1918,4.1963,0;4.1911,5.9313,0;3.6939,5.0636,0;5.7043,5.0644,0;-.3702,4.7913,0;.4966,4.2926,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1879,7.6634,0;2.1936,5.9291,0;.4981,3.2926,0;2.1899,2.4664,0;.5008,1.5426,0;7.7043,5.0652,0;2.6908,3.3319,0;4.1899,2.4643,0;6.7047,4.0648,0;6.7039,6.0648,0;3.6895,6.7964,0;2.6939,5.0633,0;6.7043,5.0648,0;5.4458,3.7631,0;5.4448,6.3656,0;-.371,5.2913,0;-.8028,4.5406,0;.9292,4.5433,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.6214,7.4142,0;3.7544,7.9126,0;4.4371,8.0969,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;.9981,3.2934,0;-.0019,3.2918,0;2.6227,2.216,0;1.7572,2.7169,0;7.9545,4.6323,0;7.9542,5.4983,0;2.4413,3.7652,0;

Duplicates DB13523_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p0.sdf

Formula	C₁₇H₂₅N₃O₅S
MW	383.46
InChIKey	RYJXBGGBZJGVQF-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.8413
PSA	119.34
MR	101.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.78241
PM7_Total_Energy_ev	-4635.91355
PM7_Electronic_Energy_ev	-37080.93021
PM7_Dipole_Debye	5.69027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	391.69
PM7_COSMO_Volue_cubic_ang	453.58
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	3.0509840875186476
OPENEYE_Name	~{N}-[[(1~{R},2~{R})-1-allylpyrrolidin-2-yl]methyl]-2,3-dimethoxy-5-sulfamoyl-benzamide
SMILES	c1c(c(c(cc1S(=O)(=O)N)OC)OC)C(=O)NCC2CCCN2CC=C
Canonical_SMILES	C=CCN1CCC[C@@H]1CNC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N
InChI	1/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/f/h19H,18H2
InChI_3D	1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/t12-/m1/s1
AuxInfo	1/1/N:7,14,15,8,10,11,16,12,1,2,17,13,6,3,4,5,9,19,20,18,21,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:51cCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;d7;s3;;s10;s10;s11;;;s8;s13;s12s13s16;;s9s17;d9;;;s4s14;s5s15;s6s19d22d23;s1;s2;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;/rC:5.197,4.1967,0;5.1963,5.9317,0;4.1918,4.1963,0;4.1911,5.9313,0;3.6939,5.0636,0;5.7043,5.0644,0;-.3702,4.7913,0;.4966,4.2926,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1879,7.6634,0;2.1936,5.9291,0;.4981,3.2926,0;2.1899,2.4664,0;.5008,1.5426,0;7.7043,5.0652,0;2.6908,3.3319,0;4.1899,2.4643,0;6.7047,4.0648,0;6.7039,6.0648,0;3.6895,6.7964,0;2.6939,5.0633,0;6.7043,5.0648,0;5.4458,3.7631,0;5.4448,6.3656,0;-.371,5.2913,0;-.8028,4.5406,0;.9292,4.5433,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.6214,7.4142,0;3.7544,7.9126,0;4.4371,8.0969,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;.9981,3.2934,0;-.0019,3.2918,0;2.6227,2.216,0;1.7572,2.7169,0;7.9545,4.6323,0;7.9542,5.4983,0;2.4413,3.7652,0;
Duplicates	DB13523_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p0.sdf