CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190927_t1 (2533192)

Formula C₂₁H₁₇N₃OS

MW 359.44

InChIKey HLUKHMOERMYPAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 6.2558

PSA 75.08

MR 106.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.7549

PM7_Total_Energy_ev -3836.39217

PM7_Electronic_Energy_ev -28344.79999

PM7_Dipole_Debye 1.75105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 388.52

PM7_COSMO_Volue_cubic_ang 421.57

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 3.531836859205776

OPENEYE_Name (~{E})-(6-methoxy-2-naphthyl)methyl-(4-phenylthiazol-2-yl)diazene

SMILES c1ccc(cc1)c2csc(n2)N=NCc3ccc4cc(ccc4c3)OC

Canonical_SMILES COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(n1)c1ccccc1

InChI 1/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3

InChI_3D 1S/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3/b24-22+

AuxInfo 1/0/N:21,1,2,3,6,7,8,4,5,9,10,11,20,12,16,15,13,14,17,18,19,23,22,24,25,26/E:(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;;s5s10;s4s11d13;d6s7;s8d10;s9d11;d12s15;;s16;;s18d19;s20;s19w23;s17s21;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s21;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;6.0822,2.4854,0;5.748,5.122,0;-1.589,-.7077,0;-.1867,-1.7294,0;5.1242,2.1802,0;6.7032,5.4341,0;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;;1.3131,.9519,0;3.4252,2.5453,0;9.1439,4.3998,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;8.4009,5.0691,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;6.4538,2.1509,0;5.3764,5.4565,0;-1.7931,-.2513,0;.3104,-1.7838,0;5.0188,1.6914,0;6.807,5.9232,0;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;

Duplicates CHEMBL5190927_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t1.sdf

Formula	C₂₁H₁₇N₃OS
MW	359.44
InChIKey	HLUKHMOERMYPAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	6.2558
PSA	75.08
MR	106.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.7549
PM7_Total_Energy_ev	-3836.39217
PM7_Electronic_Energy_ev	-28344.79999
PM7_Dipole_Debye	1.75105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	388.52
PM7_COSMO_Volue_cubic_ang	421.57
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	3.531836859205776
OPENEYE_Name	(~{E})-(6-methoxy-2-naphthyl)methyl-(4-phenylthiazol-2-yl)diazene
SMILES	c1ccc(cc1)c2csc(n2)N=NCc3ccc4cc(ccc4c3)OC
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(n1)c1ccccc1
InChI	1/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3
InChI_3D	1S/C21H17N3OS/c1-25-19-10-9-17-11-15(7-8-18(17)12-19)13-22-24-21-23-20(14-26-21)16-5-3-2-4-6-16/h2-12,14H,13H2,1H3/b24-22+
AuxInfo	1/0/N:21,1,2,3,6,7,8,4,5,9,10,11,20,12,16,15,13,14,17,18,19,23,22,24,25,26/E:(3,4)(5,6)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;;;;s5s10;s4s11d13;d6s7;s8d10;s9d11;d12s15;;s16;;s18d19;s20;s19w23;s17s21;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s21;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;6.0822,2.4854,0;5.748,5.122,0;-1.589,-.7077,0;-.1867,-1.7294,0;5.1242,2.1802,0;6.7032,5.4341,0;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;;1.3131,.9519,0;3.4252,2.5453,0;9.1439,4.3998,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;8.4009,5.0691,0;.5007,1.5426,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;6.4538,2.1509,0;5.3764,5.4565,0;-1.7931,-.2513,0;.3104,-1.7838,0;5.0188,1.6914,0;6.807,5.9232,0;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;
Duplicates	CHEMBL5190927_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190927_t1.sdf