CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16021_p0 (12734)

Formula C₁₅H₂₃N₃O₄S

MW 341.42

InChIKey BGRJTUBHPOOWDU-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.6666

PSA 110.11

MR 90.4636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.49478

PM7_Total_Energy_ev -4069.29115

PM7_Electronic_Energy_ev -30563.44036

PM7_Dipole_Debye 5.33462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 355.67

PM7_COSMO_Volue_cubic_ang 400.65

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.817721185372005

OPENEYE_Name ~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide

SMILES c1cc(cc(c1OC)C(=O)NCC2CCCN2CC)S(=O)(=O)N

Canonical_SMILES CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N

InChI 1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/f/h17H,16H2

InChI_3D 1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1

AuxInfo 1/1/N:12,13,15,8,9,2,1,10,3,14,11,6,4,5,7,17,18,16,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:46cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;s9;;;s11;s12;s10s11s15;;s7s14;d7;;;s5s13;s6s17d20d21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s18;/rC:4.1911,5.9313,0;5.1963,5.9317,0;5.197,4.1967,0;4.1918,4.1963,0;3.6939,5.0636,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;2.1936,5.9291,0;2.1899,2.4664,0;.4981,3.2926,0;.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;2.6939,5.0633,0;6.7043,5.0648,0;3.9403,6.3639,0;5.4448,6.3656,0;5.4458,3.7631,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;7.9545,4.6323,0;7.9542,5.4983,0;2.4413,3.7652,0;

Duplicates DB16021_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p0.sdf

Formula	C₁₅H₂₃N₃O₄S
MW	341.42
InChIKey	BGRJTUBHPOOWDU-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.6666
PSA	110.11
MR	90.4636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.49478
PM7_Total_Energy_ev	-4069.29115
PM7_Electronic_Energy_ev	-30563.44036
PM7_Dipole_Debye	5.33462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	355.67
PM7_COSMO_Volue_cubic_ang	400.65
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.817721185372005
OPENEYE_Name	~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide
SMILES	c1cc(cc(c1OC)C(=O)NCC2CCCN2CC)S(=O)(=O)N
Canonical_SMILES	CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N
InChI	1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/f/h17H,16H2
InChI_3D	1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1
AuxInfo	1/1/N:12,13,15,8,9,2,1,10,3,14,11,6,4,5,7,17,18,16,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:46cCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;s9;;;s11;s12;s10s11s15;;s7s14;d7;;;s5s13;s6s17d20d21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s18;/rC:4.1911,5.9313,0;5.1963,5.9317,0;5.197,4.1967,0;4.1918,4.1963,0;3.6939,5.0636,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;2.1936,5.9291,0;2.1899,2.4664,0;.4981,3.2926,0;.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;2.6939,5.0633,0;6.7043,5.0648,0;3.9403,6.3639,0;5.4448,6.3656,0;5.4458,3.7631,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;7.9545,4.6323,0;7.9542,5.4983,0;2.4413,3.7652,0;
Duplicates	DB16021_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p0.sdf