CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189423_p7 (2531493)

Formula C₂₃H₂₀Cl₂N₃OS

MW 457.4

InChIKey XWHYWEHRTWXUFV-ACYBHBPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.0686

PSA 65.88

MR 130.936

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.32788

PM7_Total_Energy_ev -4650.23616

PM7_Electronic_Energy_ev -39240.4357

PM7_Dipole_Debye 2.23771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.007

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 448.33

PM7_COSMO_Volue_cubic_ang 523.7

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 12.007

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -8.0185

PM7_Electronigativity_ev 8.0185

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 8.060215901968158

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

SMILES C#Cc1nc(cs1)C(=O)N2CC[NH+](CC2)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl

Canonical_SMILES C#Cc1scc(n1)C(=O)N1CC[NH+](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/p+1/fC23H20Cl2N3OS/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNN+OSClClHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-3.574,-2.1262,0;-2.5795,-2.2307,0;-2.3715,4.011,0;-1.0446,5.1288,0;.8999,4.9625,0;2.0177,3.6355,0;-3.0191,4.7798,0;-1.6922,5.8976,0;1.6687,5.6101,0;2.7865,4.2831,0;-.1045,-2.992,0;-1.5849,-2.3352,0;-1.3875,4.1894,0;1.0784,3.9785,0;-2.6827,5.727,0;2.6159,5.2737,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.914,-1.5915,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0819,-3.2046,0;-3.327,6.4918,0;3.3807,5.918,0;-4.0712,-2.0739,0;-2.5409,3.5406,0;-.5522,5.2159,0;.4295,5.1319,0;2.1048,3.1432,0;-3.5111,4.6906,0;-1.5207,6.3673,0;1.5795,6.102,0;3.2562,4.1116,0;.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;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5189423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p7.sdf

Formula	C₂₃H₂₀Cl₂N₃OS
MW	457.4
InChIKey	XWHYWEHRTWXUFV-ACYBHBPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.0686
PSA	65.88
MR	130.936
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.32788
PM7_Total_Energy_ev	-4650.23616
PM7_Electronic_Energy_ev	-39240.4357
PM7_Dipole_Debye	2.23771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.007
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	448.33
PM7_COSMO_Volue_cubic_ang	523.7
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	12.007
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-8.0185
PM7_Electronigativity_ev	8.0185
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	8.060215901968158
OPENEYE_Name	[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2-ethynylthiazol-4-yl)methanone
SMILES	C#Cc1nc(cs1)C(=O)N2CC[NH+](CC2)C(c3ccc(cc3)Cl)c4ccc(cc4)Cl
Canonical_SMILES	C#Cc1scc(n1)C(=O)N1CC[NH+](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/p+1/fC23H20Cl2N3OS/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNN+OSClClHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-3.574,-2.1262,0;-2.5795,-2.2307,0;-2.3715,4.011,0;-1.0446,5.1288,0;.8999,4.9625,0;2.0177,3.6355,0;-3.0191,4.7798,0;-1.6922,5.8976,0;1.6687,5.6101,0;2.7865,4.2831,0;-.1045,-2.992,0;-1.5849,-2.3352,0;-1.3875,4.1894,0;1.0784,3.9785,0;-2.6827,5.727,0;2.6159,5.2737,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.914,-1.5915,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0819,-3.2046,0;-3.327,6.4918,0;3.3807,5.918,0;-4.0712,-2.0739,0;-2.5409,3.5406,0;-.5522,5.2159,0;.4295,5.1319,0;2.1048,3.1432,0;-3.5111,4.6906,0;-1.5207,6.3673,0;1.5795,6.102,0;3.2562,4.1116,0;.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;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5189423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189423_p7.sdf