CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04002_p0 (4296)

Formula C₁₂H₁₉N₃O₃S₂

MW 317.42

InChIKey XLYYIFIRODREFK-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.8838

PSA 148.47

MR 80.3913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.13106

PM7_Total_Energy_ev -3528.40767

PM7_Electronic_Energy_ev -23333.86266

PM7_Dipole_Debye 3.46392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 342.74

PM7_COSMO_Volue_cubic_ang 369.1

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.1691578880729296

OPENEYE_Name 4-sulfamoyl-~{N}-[4-(sulfanylmethylamino)butyl]benzamide

SMILES c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N

Canonical_SMILES SCNCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/f/h15H,13H2

InChI_3D 1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)

AuxInfo 1/1/N:9,8,1,2,3,4,11,10,12,5,6,7,13,15,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:39nCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;;;s7s10;s11s12;d7;;;s12;s6s13d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-2.5,0;.866,-5.5,0;1.7321,-7,0;0,4.0104,0;.866,-1.5,0;.866,-6.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;2.5981,-7.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-5.5,0;.366,-5.5,0;1.9821,-6.567,0;1.4821,-7.433,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;.433,-6.75,0;3.0311,-7.25,0;

Duplicates DB04002_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p0.sdf

Formula	C₁₂H₁₉N₃O₃S₂
MW	317.42
InChIKey	XLYYIFIRODREFK-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.8838
PSA	148.47
MR	80.3913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.13106
PM7_Total_Energy_ev	-3528.40767
PM7_Electronic_Energy_ev	-23333.86266
PM7_Dipole_Debye	3.46392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	342.74
PM7_COSMO_Volue_cubic_ang	369.1
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.1691578880729296
OPENEYE_Name	4-sulfamoyl-~{N}-[4-(sulfanylmethylamino)butyl]benzamide
SMILES	c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N
Canonical_SMILES	SCNCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)/f/h15H,13H2
InChI_3D	1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
AuxInfo	1/1/N:9,8,1,2,3,4,11,10,12,5,6,7,13,15,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:39nCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;;;s7s10;s11s12;d7;;;s12;s6s13d17d18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-3.5,0;.866,-4.5,0;.866,-2.5,0;.866,-5.5,0;1.7321,-7,0;0,4.0104,0;.866,-1.5,0;.866,-6.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;2.5981,-7.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-3.5,0;1.366,-3.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-5.5,0;.366,-5.5,0;1.9821,-6.567,0;1.4821,-7.433,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;.433,-6.75,0;3.0311,-7.25,0;
Duplicates	DB04002_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04002_p0.sdf