CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106278_t0 (6598)

Formula C₁₅H₂₂N₄O₃S

MW 338.42

InChIKey POOSDKLQRMNVAP-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.2278

PSA 104.49

MR 88.3281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.46025

PM7_Total_Energy_ev -3945.80721

PM7_Electronic_Energy_ev -27996.33428

PM7_Dipole_Debye 3.10235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 369.69

PM7_COSMO_Volue_cubic_ang 405.28

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.40454015001103

OPENEYE_Name 4-(1~{H}-imidazol-4-yl)-~{N}-[(4-methoxyphenyl)methylsulfamoyl]butan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCc2c[nH]cn2)OC

Canonical_SMILES COc1ccc(cc1)CNS(=O)(=O)NCCCCc1nc[nH]c1

InChI 1/C15H22N4O3S/c1-22-15-7-5-13(6-8-15)10-19-23(20,21)18-9-3-2-4-14-11-16-12-17-14/h5-8,11-12,18-19H,2-4,9-10H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22N4O3S/c1-22-15-7-5-13(6-8-15)10-19-23(20,21)18-9-3-2-4-14-11-16-12-17-14/h5-8,11-12,18-19H,2-4,9-10H2,1H3,(H,16,17)

AuxInfo 1/1/N:10,13,14,12,1,2,3,4,15,11,5,6,7,9,8,17,16,19,18,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s7;s9;s12;s13;s14;d6s9;s5s6;s11;s15;;;s8s10;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;/rC:-3.9986,-8.329,0;-2.5963,-9.3507,0;-4.5905,-9.1414,0;-3.1882,-10.1631,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.1883,-10.0626,0;.3065,-.9519,0;-5.7715,-10.765,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-4.7772,-10.8708,0;-2.2323,-5.9072,0;-4.2007,-7.8716,0;-2.099,-9.4029,0;-5.0875,-9.087,0;-2.9841,-10.6195,0;-.4756,.1543,0;2.0953,.1539,0;-5.7186,-10.2678,0;-5.8245,-11.2622,0;-6.2687,-10.7121,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;

Duplicates CHEMBL106278_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t0.sdf

Formula	C₁₅H₂₂N₄O₃S
MW	338.42
InChIKey	POOSDKLQRMNVAP-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.2278
PSA	104.49
MR	88.3281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.46025
PM7_Total_Energy_ev	-3945.80721
PM7_Electronic_Energy_ev	-27996.33428
PM7_Dipole_Debye	3.10235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	369.69
PM7_COSMO_Volue_cubic_ang	405.28
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.40454015001103
OPENEYE_Name	4-(1~{H}-imidazol-4-yl)-~{N}-[(4-methoxyphenyl)methylsulfamoyl]butan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCc2c[nH]cn2)OC
Canonical_SMILES	COc1ccc(cc1)CNS(=O)(=O)NCCCCc1nc[nH]c1
InChI	1/C15H22N4O3S/c1-22-15-7-5-13(6-8-15)10-19-23(20,21)18-9-3-2-4-14-11-16-12-17-14/h5-8,11-12,18-19H,2-4,9-10H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22N4O3S/c1-22-15-7-5-13(6-8-15)10-19-23(20,21)18-9-3-2-4-14-11-16-12-17-14/h5-8,11-12,18-19H,2-4,9-10H2,1H3,(H,16,17)
AuxInfo	1/1/N:10,13,14,12,1,2,3,4,15,11,5,6,7,9,8,17,16,19,18,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s7;s9;s12;s13;s14;d6s9;s5s6;s11;s15;;;s8s10;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;/rC:-3.9986,-8.329,0;-2.5963,-9.3507,0;-4.5905,-9.1414,0;-3.1882,-10.1631,0;;1.6196,0,0;-3.0045,-8.4377,0;-4.1883,-10.0626,0;.3065,-.9519,0;-5.7715,-10.765,0;-2.4156,-7.6295,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-2.0489,-4.1848,0;1.3079,-.9519,0;.8072,.5907,0;-1.8267,-6.8212,0;-2.6378,-4.9931,0;-3.1464,-6.3127,0;-1.3182,-5.5016,0;-4.7772,-10.8708,0;-2.2323,-5.9072,0;-4.2007,-7.8716,0;-2.099,-9.4029,0;-5.0875,-9.087,0;-2.9841,-10.6195,0;-.4756,.1543,0;2.0953,.1539,0;-5.7186,-10.2678,0;-5.8245,-11.2622,0;-6.2687,-10.7121,0;-2.8197,-7.3351,0;-2.0115,-7.9239,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;.8064,1.0907,0;-1.3296,-6.8742,0;-3.135,-4.9402,0;
Duplicates	CHEMBL106278_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t0.sdf