CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185109_t1 (2526871)

Formula C₂₂H₁₉N₃O₃S₂

MW 437.53

InChIKey SDLHFVJWNUBODJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 6.7401

PSA 117.6

MR 119.509

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.2389

PM7_Total_Energy_ev -4753.67699

PM7_Electronic_Energy_ev -36550.9478

PM7_Dipole_Debye 4.68519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 444.78

PM7_COSMO_Volue_cubic_ang 489.42

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 3.8398202218304687

OPENEYE_Name (~{E})-(6-methoxy-2-naphthyl)methyl-[4-(4-methylsulfonylphenyl)thiazol-2-yl]diazene

SMILES c1cc(cc2c1cc(cc2)OC)CN=Nc3nc(cs3)c4ccc(cc4)S(=O)(=O)C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(n1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-12,14H,13H2,1-2H3

InChI_3D 1S/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-12,14H,13H2,1-2H3/b25-23+

AuxInfo 1/0/N:21,22,5,1,2,3,4,6,7,8,9,10,20,11,15,14,12,13,16,17,18,19,24,23,25,26,27,28,29,30/E:(6,7)(9,10)(26,27)/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;s2s9;s1s10d12;s3d4;s5d9;s6d10;s7d8;d11s14;;s15;;;s18d19;s20;s19w24;;;s16s21;s11s19;s17s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s21;s22;s22;s22;/rC:6.0822,2.4854,0;5.748,5.122,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.1242,2.1802,0;6.7032,5.4341,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;4.5874,3.8311,0;7.2411,3.7744,0;-.3065,.9519,0;5.5389,4.1441,0;6.2855,3.4702,0;-.5889,-.8082,0;4.3767,2.853,0;7.4498,4.7602,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.4252,2.5453,0;9.1439,4.3998,0;-2.9504,-4.0496,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;8.4009,5.0691,0;.5007,1.5426,0;-2.3616,-3.2414,0;6.4538,2.1509,0;5.3764,5.4565,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.0188,1.6914,0;6.807,5.9232,0;-.5685,-2.99,0;-2.6719,-1.4575,0;4.2157,4.1655,0;7.6118,3.4389,0;-.7821,1.1062,0;3.5791,2.0695,0;3.2714,3.021,0;8.8093,4.0283,0;9.4785,4.7713,0;9.5154,4.0652,0;-2.5463,-4.344,0;-3.3545,-3.7552,0;-3.2448,-4.4537,0;

Duplicates CHEMBL5185109_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t1.sdf

Formula	C₂₂H₁₉N₃O₃S₂
MW	437.53
InChIKey	SDLHFVJWNUBODJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	6.7401
PSA	117.6
MR	119.509
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.2389
PM7_Total_Energy_ev	-4753.67699
PM7_Electronic_Energy_ev	-36550.9478
PM7_Dipole_Debye	4.68519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	444.78
PM7_COSMO_Volue_cubic_ang	489.42
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	3.8398202218304687
OPENEYE_Name	(~{E})-(6-methoxy-2-naphthyl)methyl-[4-(4-methylsulfonylphenyl)thiazol-2-yl]diazene
SMILES	c1cc(cc2c1cc(cc2)OC)CN=Nc3nc(cs3)c4ccc(cc4)S(=O)(=O)C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(n1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-12,14H,13H2,1-2H3
InChI_3D	1S/C22H19N3O3S2/c1-28-19-8-5-17-11-15(3-4-18(17)12-19)13-23-25-22-24-21(14-29-22)16-6-9-20(10-7-16)30(2,26)27/h3-12,14H,13H2,1-2H3/b25-23+
AuxInfo	1/0/N:21,22,5,1,2,3,4,6,7,8,9,10,20,11,15,14,12,13,16,17,18,19,24,23,25,26,27,28,29,30/E:(6,7)(9,10)(26,27)/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;s2s9;s1s10d12;s3d4;s5d9;s6d10;s7d8;d11s14;;s15;;;s18d19;s20;s19w24;;;s16s21;s11s19;s17s22d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s21;s22;s22;s22;/rC:6.0822,2.4854,0;5.748,5.122,0;-.1807,-1.7212,0;-1.583,-.6995,0;5.1242,2.1802,0;6.7032,5.4341,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;4.5874,3.8311,0;7.2411,3.7744,0;-.3065,.9519,0;5.5389,4.1441,0;6.2855,3.4702,0;-.5889,-.8082,0;4.3767,2.853,0;7.4498,4.7602,0;-1.7727,-2.4331,0;;1.3131,.9519,0;3.4252,2.5453,0;9.1439,4.3998,0;-2.9504,-4.0496,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;8.4009,5.0691,0;.5007,1.5426,0;-2.3616,-3.2414,0;6.4538,2.1509,0;5.3764,5.4565,0;.3166,-1.7734,0;-1.7851,-.2422,0;5.0188,1.6914,0;6.807,5.9232,0;-.5685,-2.99,0;-2.6719,-1.4575,0;4.2157,4.1655,0;7.6118,3.4389,0;-.7821,1.1062,0;3.5791,2.0695,0;3.2714,3.021,0;8.8093,4.0283,0;9.4785,4.7713,0;9.5154,4.0652,0;-2.5463,-4.344,0;-3.3545,-3.7552,0;-3.2448,-4.4537,0;
Duplicates	CHEMBL5185109_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185109_t1.sdf