CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189641_t0 (2531736)

Formula C₂₃H₁₉Cl₃N₄O₄S

MW 553.85

InChIKey KKHLDTWKVHZJAH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.26

logP 6.0723

PSA 130.55

MR 144.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.7608

PM7_Total_Energy_ev -5981.00604

PM7_Electronic_Energy_ev -55557.4319

PM7_Dipole_Debye 5.00766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 440.45

PM7_COSMO_Volue_cubic_ang 597.22

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.6029950928027774

OPENEYE_Name (1~{S},2~{S})-4-(4-chloro-3-nitro-benzoyl)-1-(3,4-dichlorophenyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide

SMILES c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

Canonical_SMILES O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)c1ccc(c(c1)[N](=O)O)Cl)NCc1cccs1

InChI 1/C23H19Cl3N4O4S/c24-17-6-4-15(11-19(17)26)29-8-7-28(13-21(29)22(31)27-12-16-2-1-9-35-16)23(32)14-3-5-18(25)20(10-14)30(33)34/h1-6,9-11,21H,7-8,12-13H2,(H,27,31)/f/h27H

InChI_3D 1S/C23H20Cl3N4O4S/c24-17-6-4-15(11-19(17)26)29-8-7-28(13-21(29)22(31)27-12-16-2-1-9-35-16)23(32)14-3-5-18(25)20(10-14)30(33)34/h1-6,9-11,21H,7-8,12-13H2,(H,27,31)(H,33,34)/t21-/m0/s1

AuxInfo 1/1/N:1,6,2,3,4,5,20,19,9,7,8,23,21,10,11,16,14,13,15,12,22,18,17,34,33,35,26,25,24,27,30,29,28,31,32/E:(33,34)/F:m/E:m/CRV:30.5/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSClClClHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s3d8;s7;s4d12;s5;s8d14;d6;s10;;;s19;;s18s21;s16;s11s19s22;s17s20s21;s18s23;s12;s27;d17;d18;d27;s9s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;/rC:4.947,-.93,0;-.6452,-3.3726,0;1.7327,3.7639,0;-1.5158,-3.8752,0;1.7371,4.7639,0;4.1005,-.3948,0;-1.5127,-1.8701,0;-.0024,3.7665,0;5.7147,-.2893,0;-.6481,-2.3726,0;.8674,3.2626,0;-2.3833,-2.3727,0;-2.3892,-3.3778,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;.8674,-1.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;-3.2478,-1.8701,0;-4.1153,-2.3676,0;1.7334,-1.9976,0;1.4406,2.712,0;-3.2449,-.8701,0;5.348,.6415,0;-3.2552,-3.8778,0;.8717,6.2677,0;-.8722,5.2729,0;4.9799,-1.4289,0;-.2119,-3.622,0;2.1654,3.5132,0;-1.5143,-4.3752,0;2.1708,5.0126,0;3.6362,-.5803,0;-1.512,-1.3701,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;

Duplicates CHEMBL5189641_t0;CHEMBL5189641_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189641_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189641_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189641_t0.sdf

Formula	C₂₃H₁₉Cl₃N₄O₄S
MW	553.85
InChIKey	KKHLDTWKVHZJAH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.26
logP	6.0723
PSA	130.55
MR	144.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.7608
PM7_Total_Energy_ev	-5981.00604
PM7_Electronic_Energy_ev	-55557.4319
PM7_Dipole_Debye	5.00766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	440.45
PM7_COSMO_Volue_cubic_ang	597.22
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.6029950928027774
OPENEYE_Name	(1~{S},2~{S})-4-(4-chloro-3-nitro-benzoyl)-1-(3,4-dichlorophenyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl
Canonical_SMILES	O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)c1ccc(c(c1)[N](=O)O)Cl)NCc1cccs1
InChI	1/C23H19Cl3N4O4S/c24-17-6-4-15(11-19(17)26)29-8-7-28(13-21(29)22(31)27-12-16-2-1-9-35-16)23(32)14-3-5-18(25)20(10-14)30(33)34/h1-6,9-11,21H,7-8,12-13H2,(H,27,31)/f/h27H
InChI_3D	1S/C23H20Cl3N4O4S/c24-17-6-4-15(11-19(17)26)29-8-7-28(13-21(29)22(31)27-12-16-2-1-9-35-16)23(32)14-3-5-18(25)20(10-14)30(33)34/h1-6,9-11,21H,7-8,12-13H2,(H,27,31)(H,33,34)/t21-/m0/s1
AuxInfo	1/1/N:1,6,2,3,4,5,20,19,9,7,8,23,21,10,11,16,14,13,15,12,22,18,17,34,33,35,26,25,24,27,30,29,28,31,32/E:(33,34)/F:m/E:m/CRV:30.5/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSClClClHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;;;d1;s2d7;s3d8;s7;s4d12;s5;s8d14;d6;s10;;;s19;;s18s21;s16;s11s19s22;s17s20s21;s18s23;s12;s27;d17;d18;d27;s9s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;/rC:4.947,-.93,0;-.6452,-3.3726,0;1.7327,3.7639,0;-1.5158,-3.8752,0;1.7371,4.7639,0;4.1005,-.3948,0;-1.5127,-1.8701,0;-.0024,3.7665,0;5.7147,-.2893,0;-.6481,-2.3726,0;.8674,3.2626,0;-2.3833,-2.3727,0;-2.3892,-3.3778,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;.8674,-1.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;-3.2478,-1.8701,0;-4.1153,-2.3676,0;1.7334,-1.9976,0;1.4406,2.712,0;-3.2449,-.8701,0;5.348,.6415,0;-3.2552,-3.8778,0;.8717,6.2677,0;-.8722,5.2729,0;4.9799,-1.4289,0;-.2119,-3.622,0;2.1654,3.5132,0;-1.5143,-4.3752,0;2.1708,5.0126,0;3.6362,-.5803,0;-1.512,-1.3701,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;
Duplicates	CHEMBL5189641_t0;CHEMBL5189641_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189641_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189641_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189641_t0.sdf