CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106278_t1 (6599)

Formula C₁₅H₂₂N₄O₃S

MW 338.42

InChIKey POOSDKLQRMNVAP-HCKMINDGNA-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 -60.56282

PM7_Total_Energy_ev -3945.92894

PM7_Electronic_Energy_ev -28164.34936

PM7_Dipole_Debye 6.07261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 368.39

PM7_COSMO_Volue_cubic_ang 405.16

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 2.3808081920281876

OPENEYE_Name 4-(1~{H}-imidazol-5-yl)-~{N}-[(4-methoxyphenyl)methylsulfamoyl]butan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCc2cnc[nH]2)OC

Canonical_SMILES COc1ccc(cc1)CNS(=O)(=O)NCCCCc1[nH]cnc1

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/h17H

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;s6s9;s5d6;s11;s15;;;s8s10;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-9.1915,1.102,0;-8.656,2.7523,0;-10.1476,1.4123,0;-9.6121,3.0626,0;;1.3131,.9519,0;-8.4505,1.7736,0;-10.3627,2.3941,0;-.3065,.9519,0;-12.0568,2.0334,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-11.3139,2.7028,0;-5.8053,1.8257,0;-9.0866,.6131,0;-8.284,3.0865,0;-10.518,1.0765,0;-9.7148,3.5519,0;-.2944,-.4041,0;1.7888,1.1058,0;-11.7221,1.6619,0;-12.3915,2.4048,0;-12.4283,1.6987,0;-7.345,1.9406,0;-7.6537,.9894,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;

Duplicates CHEMBL106278_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t1.sdf

Formula	C₁₅H₂₂N₄O₃S
MW	338.42
InChIKey	POOSDKLQRMNVAP-HCKMINDGNA-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	-60.56282
PM7_Total_Energy_ev	-3945.92894
PM7_Electronic_Energy_ev	-28164.34936
PM7_Dipole_Debye	6.07261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	368.39
PM7_COSMO_Volue_cubic_ang	405.16
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	2.3808081920281876
OPENEYE_Name	4-(1~{H}-imidazol-5-yl)-~{N}-[(4-methoxyphenyl)methylsulfamoyl]butan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCc2cnc[nH]2)OC
Canonical_SMILES	COc1ccc(cc1)CNS(=O)(=O)NCCCCc1[nH]cnc1
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/h17H
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;s6s9;s5d6;s11;s15;;;s8s10;s18s19d20d21;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-9.1915,1.102,0;-8.656,2.7523,0;-10.1476,1.4123,0;-9.6121,3.0626,0;;1.3131,.9519,0;-8.4505,1.7736,0;-10.3627,2.3941,0;-.3065,.9519,0;-12.0568,2.0334,0;-7.4993,1.465,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-6.5482,1.1563,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-11.3139,2.7028,0;-5.8053,1.8257,0;-9.0866,.6131,0;-8.284,3.0865,0;-10.518,1.0765,0;-9.7148,3.5519,0;-.2944,-.4041,0;1.7888,1.1058,0;-11.7221,1.6619,0;-12.3915,2.4048,0;-12.4283,1.6987,0;-7.345,1.9406,0;-7.6537,.9894,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-6.444,.6673,0;-5.1665,2.9842,0;
Duplicates	CHEMBL106278_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106278_t1.sdf