CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188702 (2530695)

Formula C₂₄H₂₀Cl₂N₄O₂S₂

MW 531.47

InChIKey CTSFJGRPTCNKDN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.87

logP 5.7058

PSA 122.02

MR 145.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.92846

PM7_Total_Energy_ev -5439.12514

PM7_Electronic_Energy_ev -49465.41867

PM7_Dipole_Debye 2.44728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 455.92

PM7_COSMO_Volue_cubic_ang 581.4

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 3.4769453655884752

OPENEYE_Name (1~{S},2~{S})-4-(1,3-benzothiazole-2-carbonyl)-1-(3,4-dichlorophenyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide

SMILES c1ccc2c(c1)nc(s2)C(=O)N3CCN(C(C3)C(=O)NCc4cccs4)c5ccc(c(c5)Cl)Cl

Canonical_SMILES O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)c1nc2c(s1)cccc2)NCc1cccs1

InChI 1/C24H20Cl2N4O2S2/c25-17-8-7-15(12-18(17)26)30-10-9-29(14-20(30)22(31)27-13-16-4-3-11-33-16)24(32)23-28-19-5-1-2-6-21(19)34-23/h1-8,11-12,20H,9-10,13-14H2,(H,27,31)/f/h27H

InChI_3D 1S/C24H20Cl2N4O2S2/c25-17-8-7-15(12-18(17)26)30-10-9-29(14-20(30)22(31)27-13-16-4-3-11-33-16)24(32)23-28-19-5-1-2-6-21(19)34-23/h1-8,11-12,20H,9-10,13-14H2,(H,27,31)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,6,5,7,21,20,10,9,24,22,12,16,14,15,11,23,13,19,17,18,33,34,28,25,27,26,30,29,31,32/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;;d3;d4;s5d9;d6s11;s7;s9d14;d8;;s17;;;s20;;s19s22;s16;s11d17;s12s20s23;s18s21s22;s19s24;d18;d19;s10s16;s13s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s28;/rC:;0,1.0058,0;8.1027,-1.0457,0;.868,-.4978,0;7.6657,4.6265,0;.868,1.5138,0;8.1694,5.4904,0;7.6372,-.159,0;6.1643,5.4962,0;9.0879,-.8746,0;1.736,-.0012,0;6.6657,4.6249,0;1.736,1.0058,0;7.668,6.3616,0;6.6629,6.3689,0;8.3349,.5595,0;3.2858,.5023,0;4.2858,.5024,0;7.0567,2.876,0;4.7858,3.1035,0;4.2833,2.233,0;5.7857,1.3657,0;6.2882,2.2362,0;8.165,1.545,0;2.6938,-.3125,0;5.7907,3.1094,0;4.7857,1.3684,0;7.9951,2.5305,0;4.7858,-.3636,0;6.8868,3.8615,0;9.2357,.1148,0;2.6938,1.3169,0;8.1718,7.2254,0;6.1641,7.2356,0;-.4327,-.2506,0;-.4337,1.2545,0;7.8818,-1.4942,0;.8677,-.9978,0;7.9151,4.1931,0;.868,2.0138,0;8.6694,5.4889,0;7.1423,-.0874,0;5.6643,5.4954,0;9.4456,-1.2239,0;4.3156,3.2736,0;4.8707,3.5962,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;6.6707,1.9141,0;7.6723,1.4601,0;8.6577,1.63,0;8.3793,2.8504,0;

Duplicates CHEMBL5188702

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188702.sdf

Formula	C₂₄H₂₀Cl₂N₄O₂S₂
MW	531.47
InChIKey	CTSFJGRPTCNKDN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.87
logP	5.7058
PSA	122.02
MR	145.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.92846
PM7_Total_Energy_ev	-5439.12514
PM7_Electronic_Energy_ev	-49465.41867
PM7_Dipole_Debye	2.44728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	455.92
PM7_COSMO_Volue_cubic_ang	581.4
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	3.4769453655884752
OPENEYE_Name	(1~{S},2~{S})-4-(1,3-benzothiazole-2-carbonyl)-1-(3,4-dichlorophenyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1ccc2c(c1)nc(s2)C(=O)N3CCN(C(C3)C(=O)NCc4cccs4)c5ccc(c(c5)Cl)Cl
Canonical_SMILES	O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)c1nc2c(s1)cccc2)NCc1cccs1
InChI	1/C24H20Cl2N4O2S2/c25-17-8-7-15(12-18(17)26)30-10-9-29(14-20(30)22(31)27-13-16-4-3-11-33-16)24(32)23-28-19-5-1-2-6-21(19)34-23/h1-8,11-12,20H,9-10,13-14H2,(H,27,31)/f/h27H
InChI_3D	1S/C24H20Cl2N4O2S2/c25-17-8-7-15(12-18(17)26)30-10-9-29(14-20(30)22(31)27-13-16-4-3-11-33-16)24(32)23-28-19-5-1-2-6-21(19)34-23/h1-8,11-12,20H,9-10,13-14H2,(H,27,31)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,6,5,7,21,20,10,9,24,22,12,16,14,15,11,23,13,19,17,18,33,34,28,25,27,26,30,29,31,32/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSSClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;;d3;d4;s5d9;d6s11;s7;s9d14;d8;;s17;;;s20;;s19s22;s16;s11d17;s12s20s23;s18s21s22;s19s24;d18;d19;s10s16;s13s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s28;/rC:;0,1.0058,0;8.1027,-1.0457,0;.868,-.4978,0;7.6657,4.6265,0;.868,1.5138,0;8.1694,5.4904,0;7.6372,-.159,0;6.1643,5.4962,0;9.0879,-.8746,0;1.736,-.0012,0;6.6657,4.6249,0;1.736,1.0058,0;7.668,6.3616,0;6.6629,6.3689,0;8.3349,.5595,0;3.2858,.5023,0;4.2858,.5024,0;7.0567,2.876,0;4.7858,3.1035,0;4.2833,2.233,0;5.7857,1.3657,0;6.2882,2.2362,0;8.165,1.545,0;2.6938,-.3125,0;5.7907,3.1094,0;4.7857,1.3684,0;7.9951,2.5305,0;4.7858,-.3636,0;6.8868,3.8615,0;9.2357,.1148,0;2.6938,1.3169,0;8.1718,7.2254,0;6.1641,7.2356,0;-.4327,-.2506,0;-.4337,1.2545,0;7.8818,-1.4942,0;.8677,-.9978,0;7.9151,4.1931,0;.868,2.0138,0;8.6694,5.4889,0;7.1423,-.0874,0;5.6643,5.4954,0;9.4456,-1.2239,0;4.3156,3.2736,0;4.8707,3.5962,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;6.6707,1.9141,0;7.6723,1.4601,0;8.6577,1.63,0;8.3793,2.8504,0;
Duplicates	CHEMBL5188702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188702.sdf