CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188502 (2530489)

Formula C₂₆H₂₂Cl₂N₄O₂S

MW 525.45

InChIKey RINFEVYWSYRNHT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

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 4.21

logP 5.6443

PSA 93.78

MR 147.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.42038

PM7_Total_Energy_ev -5535.20549

PM7_Electronic_Energy_ev -52501.22709

PM7_Dipole_Debye 4.28584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 448.47

PM7_COSMO_Volue_cubic_ang 594.84

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.359786629064366

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

SMILES c1ccc2c(c1)cncc2C(=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)c1cncc2c1cccc2)NCc1cccs1

InChI 1/C26H22Cl2N4O2S/c27-22-8-7-18(12-23(22)28)32-10-9-31(16-24(32)25(33)30-14-19-5-3-11-35-19)26(34)21-15-29-13-17-4-1-2-6-20(17)21/h1-8,11-13,15,24H,9-10,14,16H2,(H,30,33)/f/h30H

InChI_3D 1S/C26H22Cl2N4O2S/c27-22-8-7-18(12-23(22)28)32-10-9-31(16-24(32)25(33)30-14-19-5-3-11-35-19)26(34)21-15-29-13-17-4-1-2-6-20(17)21/h1-8,11-13,15,24H,9-10,14,16H2,(H,30,33)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,23,22,12,9,10,26,11,24,13,16,19,14,15,17,18,25,21,20,34,35,27,30,29,28,32,31,33/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;s3;;;;d3;d4s10;d5s13;d11s14;s6d9;s7;s9d17;d8;s15;;;s22;;s21s24;s19;d10s11;s16s22s25;s20s23s24;s21s26;d20;d21;s12s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s30;/rC:0,1.0089,0;;1.0246,-6.0634,0;.8707,1.5185,0;.8707,-.4993,0;6.6991,-5.6583,0;7.5602,-6.1669,0;1.9139,-5.6029,0;7.5773,-4.1619,0;2.6125,1.5125,0;3.4805,-.0073,0;1.1902,-7.0496,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;6.7033,-4.6583,0;8.4342,-5.6705,0;8.4472,-4.6654,0;2.6285,-6.3047,0;2.5941,-2.2553,0;4.9522,-5.0395,0;5.1924,-2.7699,0;4.3248,-2.2625,0;3.449,-3.7601,0;4.3167,-4.2674,0;3.6149,-6.1403,0;3.4848,1.0014,0;5.1926,-3.7749,0;3.4574,-2.7601,0;4.6013,-5.9759,0;1.7253,-2.7504,0;5.9386,-4.8752,0;2.1787,-7.2029,0;9.2952,-6.1791,0;9.3167,-4.1715,0;-.4338,1.2576,0;-.4326,-.2506,0;.5773,-5.84,0;.8707,2.0185,0;.8712,-.9993,0;6.2644,-5.9053,0;7.5559,-6.6669,0;1.9883,-5.1084,0;7.5793,-3.6619,0;2.614,2.0125,0;3.9121,-.2597,0;.8388,-7.4053,0;5.3651,-2.3007,0;5.6847,-2.8576,0;4.0048,-1.8783,0;4.648,-1.881,0;3.275,-4.2288,0;2.9573,-3.6696,0;3.9924,-4.648,0;3.5327,-5.6471,0;3.6971,-6.6335,0;4.9191,-6.362,0;

Duplicates CHEMBL5188502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188502.sdf

Formula	C₂₆H₂₂Cl₂N₄O₂S
MW	525.45
InChIKey	RINFEVYWSYRNHT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
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	4.21
logP	5.6443
PSA	93.78
MR	147.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.42038
PM7_Total_Energy_ev	-5535.20549
PM7_Electronic_Energy_ev	-52501.22709
PM7_Dipole_Debye	4.28584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	448.47
PM7_COSMO_Volue_cubic_ang	594.84
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.359786629064366
OPENEYE_Name	(1~{S},2~{S})-1-(3,4-dichlorophenyl)-4-(isoquinoline-4-carbonyl)-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1ccc2c(c1)cncc2C(=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)c1cncc2c1cccc2)NCc1cccs1
InChI	1/C26H22Cl2N4O2S/c27-22-8-7-18(12-23(22)28)32-10-9-31(16-24(32)25(33)30-14-19-5-3-11-35-19)26(34)21-15-29-13-17-4-1-2-6-20(17)21/h1-8,11-13,15,24H,9-10,14,16H2,(H,30,33)/f/h30H
InChI_3D	1S/C26H22Cl2N4O2S/c27-22-8-7-18(12-23(22)28)32-10-9-31(16-24(32)25(33)30-14-19-5-3-11-35-19)26(34)21-15-29-13-17-4-1-2-6-20(17)21/h1-8,11-13,15,24H,9-10,14,16H2,(H,30,33)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,23,22,12,9,10,26,11,24,13,16,19,14,15,17,18,25,21,20,34,35,27,30,29,28,32,31,33/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;s3;;;;d3;d4s10;d5s13;d11s14;s6d9;s7;s9d17;d8;s15;;;s22;;s21s24;s19;d10s11;s16s22s25;s20s23s24;s21s26;d20;d21;s12s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s30;/rC:0,1.0089,0;;1.0246,-6.0634,0;.8707,1.5185,0;.8707,-.4993,0;6.6991,-5.6583,0;7.5602,-6.1669,0;1.9139,-5.6029,0;7.5773,-4.1619,0;2.6125,1.5125,0;3.4805,-.0073,0;1.1902,-7.0496,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;6.7033,-4.6583,0;8.4342,-5.6705,0;8.4472,-4.6654,0;2.6285,-6.3047,0;2.5941,-2.2553,0;4.9522,-5.0395,0;5.1924,-2.7699,0;4.3248,-2.2625,0;3.449,-3.7601,0;4.3167,-4.2674,0;3.6149,-6.1403,0;3.4848,1.0014,0;5.1926,-3.7749,0;3.4574,-2.7601,0;4.6013,-5.9759,0;1.7253,-2.7504,0;5.9386,-4.8752,0;2.1787,-7.2029,0;9.2952,-6.1791,0;9.3167,-4.1715,0;-.4338,1.2576,0;-.4326,-.2506,0;.5773,-5.84,0;.8707,2.0185,0;.8712,-.9993,0;6.2644,-5.9053,0;7.5559,-6.6669,0;1.9883,-5.1084,0;7.5793,-3.6619,0;2.614,2.0125,0;3.9121,-.2597,0;.8388,-7.4053,0;5.3651,-2.3007,0;5.6847,-2.8576,0;4.0048,-1.8783,0;4.648,-1.881,0;3.275,-4.2288,0;2.9573,-3.6696,0;3.9924,-4.648,0;3.5327,-5.6471,0;3.6971,-6.6335,0;4.9191,-6.362,0;
Duplicates	CHEMBL5188502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188502.sdf