CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194804 (2537440)

Formula C₂₁H₁₅Cl₂N₃OS₂

MW 460.4

InChIKey DWLZGGDAWNTROF-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.91

logP 7.5399

PSA 107.56

MR 122.195

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.52422

PM7_Total_Energy_ev -4522.85974

PM7_Electronic_Energy_ev -34972.0941

PM7_Dipole_Debye 3.51434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 431.45

PM7_COSMO_Volue_cubic_ang 493.59

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.981606994279771

OPENEYE_Name 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]-3-[(2-chlorophenyl)methyl]urea

SMILES c1ccc(c(c1)CNC(=O)Nc2ccc(c(c2)Cl)Sc3nc4ccccc4s3)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2)NCc1ccccc1Cl

InChI 1/C21H15Cl2N3OS2/c22-15-6-2-1-5-13(15)12-24-20(27)25-14-9-10-18(16(23)11-14)28-21-26-17-7-3-4-8-19(17)29-21/h1-11H,12H2,(H2,24,25,27)/f/h24-25H

InChI_3D 1S/C21H15Cl2N3OS2/c22-15-6-2-1-5-13(15)12-24-20(27)25-14-9-10-18(16(23)11-14)28-21-26-17-7-3-4-8-19(17)29-21/h1-11H,12H2,(H2,24,25,27)

AuxInfo 1/1/N:1,4,2,3,5,10,6,8,7,9,11,21,12,14,17,18,13,16,15,20,19,28,29,24,23,22,25,27,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOSSClClHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;d7;s4;;d5;d6;s7d11;d8s13;s9;d10s12;s11d16;;;s12;s13d19;s14s20;s20s21;d20;s15s19;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s24;/rC:5.2596,-8.1676,0;;0,1.0058,0;4.2596,-8.1691,0;5.7634,-7.3037,0;.868,-.4978,0;4.7808,-2.0988,0;.868,1.5138,0;4.2807,-1.2327,0;3.7582,-7.2979,0;6.2859,-1.2355,0;5.262,-6.4325,0;1.736,-.0012,0;5.7808,-2.1046,0;1.736,1.0058,0;4.7858,-.3636,0;4.2569,-6.4251,0;5.791,-.3606,0;3.2858,.5023,0;5.7732,-3.8366,0;5.7657,-5.5686,0;2.6938,-.3125,0;6.277,-2.9727,0;6.2695,-4.7048,0;4.7733,-3.8322,0;2.6938,1.3169,0;4.2858,.5024,0;3.7581,-5.5584,0;6.2935,.504,0;5.509,-8.601,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0096,-8.6021,0;6.2634,-7.3051,0;.8677,-.9978,0;4.5295,-2.531,0;.868,2.0138,0;3.7807,-1.232,0;3.2582,-7.2987,0;6.7859,-1.2384,0;5.3338,-5.3167,0;6.1976,-5.8205,0;6.777,-2.9749,0;6.7695,-4.7069,0;

Duplicates CHEMBL5194804

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194804.sdf

Formula	C₂₁H₁₅Cl₂N₃OS₂
MW	460.4
InChIKey	DWLZGGDAWNTROF-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.91
logP	7.5399
PSA	107.56
MR	122.195
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.52422
PM7_Total_Energy_ev	-4522.85974
PM7_Electronic_Energy_ev	-34972.0941
PM7_Dipole_Debye	3.51434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	431.45
PM7_COSMO_Volue_cubic_ang	493.59
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.981606994279771
OPENEYE_Name	1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloro-phenyl]-3-[(2-chlorophenyl)methyl]urea
SMILES	c1ccc(c(c1)CNC(=O)Nc2ccc(c(c2)Cl)Sc3nc4ccccc4s3)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)Cl)Sc1nc2c(s1)cccc2)NCc1ccccc1Cl
InChI	1/C21H15Cl2N3OS2/c22-15-6-2-1-5-13(15)12-24-20(27)25-14-9-10-18(16(23)11-14)28-21-26-17-7-3-4-8-19(17)29-21/h1-11H,12H2,(H2,24,25,27)/f/h24-25H
InChI_3D	1S/C21H15Cl2N3OS2/c22-15-6-2-1-5-13(15)12-24-20(27)25-14-9-10-18(16(23)11-14)28-21-26-17-7-3-4-8-19(17)29-21/h1-11H,12H2,(H2,24,25,27)
AuxInfo	1/1/N:1,4,2,3,5,10,6,8,7,9,11,21,12,14,17,18,13,16,15,20,19,28,29,24,23,22,25,27,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOSSClClHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;d7;s4;;d5;d6;s7d11;d8s13;s9;d10s12;s11d16;;;s12;s13d19;s14s20;s20s21;d20;s15s19;s16s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s24;/rC:5.2596,-8.1676,0;;0,1.0058,0;4.2596,-8.1691,0;5.7634,-7.3037,0;.868,-.4978,0;4.7808,-2.0988,0;.868,1.5138,0;4.2807,-1.2327,0;3.7582,-7.2979,0;6.2859,-1.2355,0;5.262,-6.4325,0;1.736,-.0012,0;5.7808,-2.1046,0;1.736,1.0058,0;4.7858,-.3636,0;4.2569,-6.4251,0;5.791,-.3606,0;3.2858,.5023,0;5.7732,-3.8366,0;5.7657,-5.5686,0;2.6938,-.3125,0;6.277,-2.9727,0;6.2695,-4.7048,0;4.7733,-3.8322,0;2.6938,1.3169,0;4.2858,.5024,0;3.7581,-5.5584,0;6.2935,.504,0;5.509,-8.601,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0096,-8.6021,0;6.2634,-7.3051,0;.8677,-.9978,0;4.5295,-2.531,0;.868,2.0138,0;3.7807,-1.232,0;3.2582,-7.2987,0;6.7859,-1.2384,0;5.3338,-5.3167,0;6.1976,-5.8205,0;6.777,-2.9749,0;6.7695,-4.7069,0;
Duplicates	CHEMBL5194804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194804.sdf