CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104366_t1 (4534)

Formula C₁₄H₁₉IN₄O₂S

MW 434.29

InChIKey SQJQCSZTUKBAGS-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.8238

PSA 95.26

MR 94.5531

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.23684

PM7_Total_Energy_ev -3710.88212

PM7_Electronic_Energy_ev -25917.84514

PM7_Dipole_Debye 4.61475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 371.16

PM7_COSMO_Volue_cubic_ang 412.57

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.756788838432122

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

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

Canonical_SMILES Ic1ccc(cc1)CNS(=O)(=O)NCCCCc1cnc[nH]1

InChI 1/C14H19IN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)/f/h17H

InChI_3D 1S/C14H19IN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,10,5,6,7,8,9,22,16,15,18,17,19,20,21/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCNNNNOOSIHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s6s9;s5d6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/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;-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;-5.8053,1.8257,0;-11.3139,2.7028,0;-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;-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 CHEMBL104366_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104366_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104366_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104366_t1.sdf

Formula	C₁₄H₁₉IN₄O₂S
MW	434.29
InChIKey	SQJQCSZTUKBAGS-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.8238
PSA	95.26
MR	94.5531
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.23684
PM7_Total_Energy_ev	-3710.88212
PM7_Electronic_Energy_ev	-25917.84514
PM7_Dipole_Debye	4.61475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	371.16
PM7_COSMO_Volue_cubic_ang	412.57
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.756788838432122
OPENEYE_Name	4-(1~{H}-imidazol-5-yl)-~{N}-[(4-iodophenyl)methylsulfamoyl]butan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCc2cnc[nH]2)I
Canonical_SMILES	Ic1ccc(cc1)CNS(=O)(=O)NCCCCc1cnc[nH]1
InChI	1/C14H19IN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)/f/h17H
InChI_3D	1S/C14H19IN4O2S/c15-13-6-4-12(5-7-13)9-19-22(20,21)18-8-2-1-3-14-10-16-11-17-14/h4-7,10-11,18-19H,1-3,8-9H2,(H,16,17)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,10,5,6,7,8,9,22,16,15,18,17,19,20,21/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:41nCCCCCCCCCCCCCCNNNNOOSIHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s6s9;s5d6;s10;s14;;;s17s18d19d20;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/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;-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;-5.8053,1.8257,0;-11.3139,2.7028,0;-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;-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	CHEMBL104366_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104366_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104366_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104366_t1.sdf