CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189393_t0 (2531460)

Formula C₁₄H₁₇N₃O₅S

MW 339.37

InChIKey SIFONZDUWUTQJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.9641

PSA 119.23

MR 84.5765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.96919

PM7_Total_Energy_ev -4157.15657

PM7_Electronic_Energy_ev -30523.20812

PM7_Dipole_Debye 10.3867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 330.15

PM7_COSMO_Volue_cubic_ang 380.33

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 3.2914448979591837

OPENEYE_Name 1-(5-isopropyl-2-methoxy-4-methyl-phenyl)sulfonyl-4-nitro-imidazole

SMILES c1c(c(cc(c1OC)S(=O)(=O)n2cc(nc2)[N+](=O)[O-])C(C)C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)n1cnc(c1)[N](=O)O)C(C)C

InChI 1/C14H17N3O5S/c1-9(2)11-6-13(12(22-4)5-10(11)3)23(20,21)16-7-14(15-8-16)17(18)19/h5-9H,1-4H3

InChI_3D 1S/C14H18N3O5S/c1-9(2)11-6-13(12(22-4)5-10(11)3)23(20,21)16-7-14(15-8-16)17(18)19/h5-9H,1-4H3,(H,18,19)

AuxInfo 1/0/N:11,12,10,13,1,2,3,4,14,5,6,7,8,9,15,16,17,18,19,20,21,22,23/E:(1,2)(18,19)(20,21)/CRV:17.5,23.6/rA:40nCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s5;;;;s6s11s12;d4s9;s3s4;s9;s17;d17;;;s7s13;s8s16d20d21;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:1.6693,4.1049,0;-.0641,3.0971,0;;1.6196,0,0;.8011,4.6011,0;-.0657,4.1023,0;1.6709,3.0997,0;.8041,2.5907,0;.3065,-.9519,0;.7995,5.6011,0;-2.0812,4.1111,0;-2.4473,5.4771,0;3.4029,3.1075,0;-1.5813,4.9772,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;.1232,-2.6742,0;-1.2767,-1.6543,0;1.8057,1.5922,0;-.1943,1.5892,0;2.5391,2.6036,0;.8057,1.5907,0;2.1016,4.3562,0;-.4975,2.8477,0;-.4756,.1543,0;2.0953,.1539,0;.2995,5.6003,0;1.2995,5.6019,0;.7988,6.1011,0;-1.6482,3.8611,0;-2.5142,4.3611,0;-2.3312,3.6781,0;-2.6973,5.0441,0;-2.1974,5.9101,0;-2.8804,5.7271,0;3.151,3.5394,0;3.6548,2.6756,0;3.8348,3.3594,0;-1.3313,5.4102,0;

Duplicates CHEMBL5189393_t0;CHEMBL5189393_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189393_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189393_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189393_t0.sdf

Formula	C₁₄H₁₇N₃O₅S
MW	339.37
InChIKey	SIFONZDUWUTQJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.9641
PSA	119.23
MR	84.5765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.96919
PM7_Total_Energy_ev	-4157.15657
PM7_Electronic_Energy_ev	-30523.20812
PM7_Dipole_Debye	10.3867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	330.15
PM7_COSMO_Volue_cubic_ang	380.33
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	3.2914448979591837
OPENEYE_Name	1-(5-isopropyl-2-methoxy-4-methyl-phenyl)sulfonyl-4-nitro-imidazole
SMILES	c1c(c(cc(c1OC)S(=O)(=O)n2cc(nc2)[N+](=O)[O-])C(C)C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)n1cnc(c1)[N](=O)O)C(C)C
InChI	1/C14H17N3O5S/c1-9(2)11-6-13(12(22-4)5-10(11)3)23(20,21)16-7-14(15-8-16)17(18)19/h5-9H,1-4H3
InChI_3D	1S/C14H18N3O5S/c1-9(2)11-6-13(12(22-4)5-10(11)3)23(20,21)16-7-14(15-8-16)17(18)19/h5-9H,1-4H3,(H,18,19)
AuxInfo	1/0/N:11,12,10,13,1,2,3,4,14,5,6,7,8,9,15,16,17,18,19,20,21,22,23/E:(1,2)(18,19)(20,21)/CRV:17.5,23.6/rA:40nCCCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s5;;;;s6s11s12;d4s9;s3s4;s9;s17;d17;;;s7s13;s8s16d20d21;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:1.6693,4.1049,0;-.0641,3.0971,0;;1.6196,0,0;.8011,4.6011,0;-.0657,4.1023,0;1.6709,3.0997,0;.8041,2.5907,0;.3065,-.9519,0;.7995,5.6011,0;-2.0812,4.1111,0;-2.4473,5.4771,0;3.4029,3.1075,0;-1.5813,4.9772,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;.1232,-2.6742,0;-1.2767,-1.6543,0;1.8057,1.5922,0;-.1943,1.5892,0;2.5391,2.6036,0;.8057,1.5907,0;2.1016,4.3562,0;-.4975,2.8477,0;-.4756,.1543,0;2.0953,.1539,0;.2995,5.6003,0;1.2995,5.6019,0;.7988,6.1011,0;-1.6482,3.8611,0;-2.5142,4.3611,0;-2.3312,3.6781,0;-2.6973,5.0441,0;-2.1974,5.9101,0;-2.8804,5.7271,0;3.151,3.5394,0;3.6548,2.6756,0;3.8348,3.3594,0;-1.3313,5.4102,0;
Duplicates	CHEMBL5189393_t0;CHEMBL5189393_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189393_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189393_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189393_t0.sdf