CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193716_t0 (2536247)

Formula C₂₁H₁₅Cl₂N₃OS

MW 428.34

InChIKey WZWBKGSFOVBVIG-HXTKINSTNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.77

logP 6.7977

PSA 74.75

MR 119.046

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.03591

PM7_Total_Energy_ev -4343.61622

PM7_Electronic_Energy_ev -32123.57563

PM7_Dipole_Debye 4.30683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 426.16

PM7_COSMO_Volue_cubic_ang 467.73

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 3.2815302773061688

OPENEYE_Name 4-(3,4-dichlorophenyl)-~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]thiazol-2-amine

SMILES c1cc(cc2c1cc(cc2)OC)C=NNc3nc(cs3)c4ccc(c(c4)Cl)Cl

Canonical_SMILES COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(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/h2-12H,1H3,(H,25,26)/f/h26H

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/h2-12H,1H3,(H,25,26)/b24-11+

AuxInfo 1/1/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/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s2s7;s1s8d11;s3d9;s4d7;s5d8;s6;s9d16;d10s13;;s14;;s18d19;w20;s19s23;s15s21;s10s19;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s24;/rC:6.4072,-.1352,0;5.0234,-2.4043,0;-.1846,-1.7229,0;5.6579,.5353,0;5.7673,-3.0798,0;-.77,-2.5338,0;4.4926,-.7515,0;6.9372,-1.7855,0;-1.5886,-.7033,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;6.7243,-2.7704,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;7.4657,-3.4414,0;.5007,1.5426,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;6.8831,.018,0;4.5475,-2.5574,0;.3126,-1.7751,0;5.7618,1.0244,0;5.662,-3.5686,0;-.5659,-2.9902,0;4.0166,-.9046,0;7.4128,-1.631,0;-1.7906,-.2459,0;-.7821,1.1062,0;4.0629,1.3862,0;8.2642,-2.6588,0;8.5709,-3.6107,0;8.8935,-2.9814,0;2.3692,1.7486,0;

Duplicates CHEMBL5193716_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t0.sdf

Formula	C₂₁H₁₅Cl₂N₃OS
MW	428.34
InChIKey	WZWBKGSFOVBVIG-HXTKINSTNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.77
logP	6.7977
PSA	74.75
MR	119.046
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.03591
PM7_Total_Energy_ev	-4343.61622
PM7_Electronic_Energy_ev	-32123.57563
PM7_Dipole_Debye	4.30683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	426.16
PM7_COSMO_Volue_cubic_ang	467.73
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	3.2815302773061688
OPENEYE_Name	4-(3,4-dichlorophenyl)-~{N}-[(~{E})-(6-methoxy-2-naphthyl)methyleneamino]thiazol-2-amine
SMILES	c1cc(cc2c1cc(cc2)OC)C=NNc3nc(cs3)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)/C=N/Nc1scc(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/h2-12H,1H3,(H,25,26)/f/h26H
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/h2-12H,1H3,(H,25,26)/b24-11+
AuxInfo	1/1/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/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s2s7;s1s8d11;s3d9;s4d7;s5d8;s6;s9d16;d10s13;;s14;;s18d19;w20;s19s23;s15s21;s10s19;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s24;/rC:6.4072,-.1352,0;5.0234,-2.4043,0;-.1846,-1.7229,0;5.6579,.5353,0;5.7673,-3.0798,0;-.77,-2.5338,0;4.4926,-.7515,0;6.9372,-1.7855,0;-1.5886,-.7033,0;-.3065,.9519,0;5.2328,-1.4264,0;6.1897,-1.117,0;-.5889,-.8082,0;4.7005,.2272,0;6.7243,-2.7704,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;1.3131,.9519,0;3.9583,.8973,0;8.4176,-3.1347,0;1.0014,0,0;3.0068,.5895,0;2.2646,1.2597,0;7.4657,-3.4414,0;.5007,1.5426,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;6.8831,.018,0;4.5475,-2.5574,0;.3126,-1.7751,0;5.7618,1.0244,0;5.662,-3.5686,0;-.5659,-2.9902,0;4.0166,-.9046,0;7.4128,-1.631,0;-1.7906,-.2459,0;-.7821,1.1062,0;4.0629,1.3862,0;8.2642,-2.6588,0;8.5709,-3.6107,0;8.8935,-2.9814,0;2.3692,1.7486,0;
Duplicates	CHEMBL5193716_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193716_t0.sdf