CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193716_t1 (2536248)

Formula C₂₁H₁₅Cl₂N₃OS

MW 428.34

InChIKey VLWXVRYTDQJJHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

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 6.46

logP 7.5626

PSA 75.08

MR 116.435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.10593

PM7_Total_Energy_ev -4343.35373

PM7_Electronic_Energy_ev -32380.37602

PM7_Dipole_Debye 3.63303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 424.4

PM7_COSMO_Volue_cubic_ang 467.17

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 3.8447378121284186

OPENEYE_Name (~{E})-[4-(3,4-dichlorophenyl)thiazol-2-yl]-[(6-methoxy-2-naphthyl)methyl]diazene

SMILES c1cc(cc2c1cc(cc2)OC)CN=Nc3nc(cs3)c4ccc(c(c4)Cl)Cl

Canonical_SMILES COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(n1)c1ccc(c(c1)Cl)Cl

InChI 1/C21H15Cl2N3OS/c1-27-17-6-4-14-8-13(2-3-15(14)9-17)11-24-26-21-25-20(12-28-21)16-5-7-18(22)19(23)10-16/h2-10,12H,11H2,1H3

InChI_3D 1S/C21H15Cl2N3OS/c1-27-17-6-4-14-8-13(2-3-15(14)9-17)11-24-26-21-25-20(12-28-21)16-5-7-18(22)19(23)10-16/h2-10,12H,11H2,1H3/b26-24+

AuxInfo 1/0/N:21,4,1,2,3,5,6,7,8,9,20,10,14,11,12,13,15,16,17,18,19,27,28,23,22,24,25,26/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s2s7;s1s8d11;s3d9;s4d7;s5d8;s6;s9d16;d10s13;;s14;;s18d19;s20;s19w23;s15s21;s10s19;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s21;/rC:6.0822,2.4854,0;5.748,5.122,0;-.1846,-1.7229,0;5.1242,2.1802,0;6.7032,5.4341,0;-.77,-2.5338,0;4.5874,3.8311,0;7.2411,3.7744,0;-1.5886,-.7033,0;-.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;-1.7697,-2.4288,0;-2.1841,-1.513,0;;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;-2.355,-3.2396,0;-3.1786,-1.4086,0;6.4538,2.1509,0;5.3764,5.4565,0;.3126,-1.7751,0;5.0188,1.6914,0;6.807,5.9232,0;-.5659,-2.9902,0;4.2157,4.1655,0;7.6118,3.4389,0;-1.7906,-.2459,0;-.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 CHEMBL5193716_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t1.sdf

Formula	C₂₁H₁₅Cl₂N₃OS
MW	428.34
InChIKey	VLWXVRYTDQJJHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
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	6.46
logP	7.5626
PSA	75.08
MR	116.435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.10593
PM7_Total_Energy_ev	-4343.35373
PM7_Electronic_Energy_ev	-32380.37602
PM7_Dipole_Debye	3.63303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	424.4
PM7_COSMO_Volue_cubic_ang	467.17
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	3.8447378121284186
OPENEYE_Name	(~{E})-[4-(3,4-dichlorophenyl)thiazol-2-yl]-[(6-methoxy-2-naphthyl)methyl]diazene
SMILES	c1cc(cc2c1cc(cc2)OC)CN=Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)C/N=N/c1scc(n1)c1ccc(c(c1)Cl)Cl
InChI	1/C21H15Cl2N3OS/c1-27-17-6-4-14-8-13(2-3-15(14)9-17)11-24-26-21-25-20(12-28-21)16-5-7-18(22)19(23)10-16/h2-10,12H,11H2,1H3
InChI_3D	1S/C21H15Cl2N3OS/c1-27-17-6-4-14-8-13(2-3-15(14)9-17)11-24-26-21-25-20(12-28-21)16-5-7-18(22)19(23)10-16/h2-10,12H,11H2,1H3/b26-24+
AuxInfo	1/0/N:21,4,1,2,3,5,6,7,8,9,20,10,14,11,12,13,15,16,17,18,19,27,28,23,22,24,25,26/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s2s7;s1s8d11;s3d9;s4d7;s5d8;s6;s9d16;d10s13;;s14;;s18d19;s20;s19w23;s15s21;s10s19;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s21;/rC:6.0822,2.4854,0;5.748,5.122,0;-.1846,-1.7229,0;5.1242,2.1802,0;6.7032,5.4341,0;-.77,-2.5338,0;4.5874,3.8311,0;7.2411,3.7744,0;-1.5886,-.7033,0;-.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;-1.7697,-2.4288,0;-2.1841,-1.513,0;;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;-2.355,-3.2396,0;-3.1786,-1.4086,0;6.4538,2.1509,0;5.3764,5.4565,0;.3126,-1.7751,0;5.0188,1.6914,0;6.807,5.9232,0;-.5659,-2.9902,0;4.2157,4.1655,0;7.6118,3.4389,0;-1.7906,-.2459,0;-.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	CHEMBL5193716_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t1.sdf