CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189423_p0 (2531492)

Formula C₂₃H₁₉Cl₂N₃OS

MW 456.39

InChIKey XWHYWEHRTWXUFV-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 4.8544

PSA 64.68

MR 129.974

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.65199

PM7_Total_Energy_ev -4642.97881

PM7_Electronic_Energy_ev -38728.82837

PM7_Dipole_Debye 4.70789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 443.75

PM7_COSMO_Volue_cubic_ang 516.9

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.5286050420168067

OPENEYE_Name [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(2-ethynylthiazol-4-yl)methanone

SMILES C#Cc1nc(cs1)C(=O)N2CCN(CC2)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl

Canonical_SMILES C#Cc1scc(n1)C(=O)N1CCN(CC1)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C23H19Cl2N3OS/c1-2-21-26-20(15-30-21)23(29)28-13-11-27(12-14-28)22(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h1,3-10,15,22H,11-14H2

InChI_3D 1S/C23H19Cl2N3OS/c1-2-21-26-20(15-30-21)23(29)28-13-11-27(12-14-28)22(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h1,3-10,15,22H,11-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,21,22,19,20,11,13,14,15,16,17,12,23,18,29,30,24,26,25,27,28/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;s2;s3d4;s5d6;s7d8;s9d10;d11;s17;;;s19;s20;s13s14;d12s17;s18s19s20;s21s22s23;d18;s11s12;s15;s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.574,-2.1262,0;-2.5795,-2.2307,0;-.0001,5.5101,0;1.7349,5.5101,0;3.1149,4.1301,0;3.1149,2.3951,0;-.0001,6.5153,0;1.7349,6.5153,0;4.1201,4.1301,0;4.1201,2.3951,0;-.1045,-2.992,0;-1.5849,-2.3352,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,7.023,0;4.6278,3.2626,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.2626,0;-.914,-1.5915,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0819,-3.2046,0;.8674,8.023,0;5.6278,3.2626,0;-4.0712,-2.0739,0;-.4327,5.2595,0;2.1676,5.2595,0;2.8643,4.5627,0;2.8643,1.9625,0;-.4338,6.764,0;2.1686,6.764,0;4.3688,4.5638,0;4.3688,1.9614,0;.2677,-3.3259,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,3.2626,0;

Duplicates CHEMBL5189423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p0.sdf

Formula	C₂₃H₁₉Cl₂N₃OS
MW	456.39
InChIKey	XWHYWEHRTWXUFV-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	4.8544
PSA	64.68
MR	129.974
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.65199
PM7_Total_Energy_ev	-4642.97881
PM7_Electronic_Energy_ev	-38728.82837
PM7_Dipole_Debye	4.70789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	443.75
PM7_COSMO_Volue_cubic_ang	516.9
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.5286050420168067
OPENEYE_Name	[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(2-ethynylthiazol-4-yl)methanone
SMILES	C#Cc1nc(cs1)C(=O)N2CCN(CC2)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl
Canonical_SMILES	C#Cc1scc(n1)C(=O)N1CCN(CC1)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C23H19Cl2N3OS/c1-2-21-26-20(15-30-21)23(29)28-13-11-27(12-14-28)22(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h1,3-10,15,22H,11-14H2
InChI_3D	1S/C23H19Cl2N3OS/c1-2-21-26-20(15-30-21)23(29)28-13-11-27(12-14-28)22(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h1,3-10,15,22H,11-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,21,22,19,20,11,13,14,15,16,17,12,23,18,29,30,24,26,25,27,28/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOSClClHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;;s2;s3d4;s5d6;s7d8;s9d10;d11;s17;;;s19;s20;s13s14;d12s17;s18s19s20;s21s22s23;d18;s11s12;s15;s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.574,-2.1262,0;-2.5795,-2.2307,0;-.0001,5.5101,0;1.7349,5.5101,0;3.1149,4.1301,0;3.1149,2.3951,0;-.0001,6.5153,0;1.7349,6.5153,0;4.1201,4.1301,0;4.1201,2.3951,0;-.1045,-2.992,0;-1.5849,-2.3352,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,7.023,0;4.6278,3.2626,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.2626,0;-.914,-1.5915,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0819,-3.2046,0;.8674,8.023,0;5.6278,3.2626,0;-4.0712,-2.0739,0;-.4327,5.2595,0;2.1676,5.2595,0;2.8643,4.5627,0;2.8643,1.9625,0;-.4338,6.764,0;2.1686,6.764,0;4.3688,4.5638,0;4.3688,1.9614,0;.2677,-3.3259,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,3.2626,0;
Duplicates	CHEMBL5189423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p0.sdf