CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197538 (2540413)

Formula C₃₁H₂₆Cl₂N₆O₂

MW 585.49

InChIKey WLWYMADLURCSIU-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.51

logP 7.0437

PSA 86.52

MR 169.95

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.75765

PM7_Total_Energy_ev -6398.2257

PM7_Electronic_Energy_ev -60224.26478

PM7_Dipole_Debye 7.98393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 556.34

PM7_COSMO_Volue_cubic_ang 661.44

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.8727994083994277

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)-4-[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]piperazine-1-carboxamide

SMILES c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)N5CCN(CC5)C(=O)Nc6ccc(c(c6)Cl)Cl

Canonical_SMILES Oc1cccc(c1)c1nn(cc1c1ccnc(c1)N1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)Cl)c1ccccc1

InChI 1/C31H26Cl2N6O2/c32-27-10-9-23(19-28(27)33)35-31(41)38-15-13-37(14-16-38)29-18-21(11-12-34-29)26-20-39(24-6-2-1-3-7-24)36-30(26)22-5-4-8-25(40)17-22/h1-12,17-20,40H,13-16H2,(H,35,41)/f/h35H

InChI_3D 1S/C31H26Cl2N6O2/c32-27-10-9-23(19-28(27)33)35-31(41)38-15-13-37(14-16-38)29-18-21(11-12-34-29)26-20-39(24-6-2-1-3-7-24)36-30(26)22-5-4-8-25(40)17-22/h1-12,17-20,40H,13-16H2,(H,35,41)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,15,28,29,30,31,12,13,14,16,18,17,21,20,22,19,23,24,26,25,27,40,41,32,37,33,35,36,34,39,38/E:(2,3)(6,7)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;d8;;;;;d11;;s5d12;s11d13;d16s18;d6s7;s8d14;d9s12;s10;s14d23;s17s19;s13;;;;s28;s29;s15d26;d25;s16s20s33;s26s28s29;s27s30s31;s21s27;d27;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s37;s39;/rC:2.2707,-4.9779,0;2.68,-4.0655,0;1.2765,-5.0854,0;-3.6284,.2479,0;-2.6793,-.0669,0;2.0891,-3.2523,0;.6855,-4.2723,0;5.2212,5.995,0;-4.3776,-.4224,0;6.0865,6.4962,0;-.8675,.4975,0;-3.2207,-1.7154,0;.8675,.4975,0;6.0866,4.4911,0;-.8675,1.5027,0;.8095,-1.5897,0;-2.4716,-1.0452,0;;0,-1,0;1.0889,-3.3516,0;5.2168,4.995,0;-4.1775,-1.4074,0;6.9563,5.9923,0;6.9607,4.9872,0;-.8082,-1.5888,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;0,2.0104,0;-.5036,-2.5417,0;.501,-2.5426,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;-4.9228,-2.0742,0;7.8216,6.4936,0;7.826,4.4859,0;2.5646,-5.3824,0;3.1773,-4.0139,0;1.0738,-5.5425,0;-3.7301,.7374,0;-2.3066,.2665,0;2.2938,-2.7961,0;.1884,-4.326,0;4.7885,6.2457,0;-4.8522,-.2649,0;6.0866,6.9962,0;-1.3001,.2469,0;-3.1169,-2.2045,0;1.3001,.2469,0;6.0843,3.9911,0;-1.3012,1.7514,0;1.285,-1.4353,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;3.917,4.7488,0;-5.3978,-1.9181,0;

Duplicates CHEMBL5197538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197538.sdf

Formula	C₃₁H₂₆Cl₂N₆O₂
MW	585.49
InChIKey	WLWYMADLURCSIU-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.51
logP	7.0437
PSA	86.52
MR	169.95
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.75765
PM7_Total_Energy_ev	-6398.2257
PM7_Electronic_Energy_ev	-60224.26478
PM7_Dipole_Debye	7.98393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	556.34
PM7_COSMO_Volue_cubic_ang	661.44
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.8727994083994277
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-4-[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]piperazine-1-carboxamide
SMILES	c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)N5CCN(CC5)C(=O)Nc6ccc(c(c6)Cl)Cl
Canonical_SMILES	Oc1cccc(c1)c1nn(cc1c1ccnc(c1)N1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)Cl)c1ccccc1
InChI	1/C31H26Cl2N6O2/c32-27-10-9-23(19-28(27)33)35-31(41)38-15-13-37(14-16-38)29-18-21(11-12-34-29)26-20-39(24-6-2-1-3-7-24)36-30(26)22-5-4-8-25(40)17-22/h1-12,17-20,40H,13-16H2,(H,35,41)/f/h35H
InChI_3D	1S/C31H26Cl2N6O2/c32-27-10-9-23(19-28(27)33)35-31(41)38-15-13-37(14-16-38)29-18-21(11-12-34-29)26-20-39(24-6-2-1-3-7-24)36-30(26)22-5-4-8-25(40)17-22/h1-12,17-20,40H,13-16H2,(H,35,41)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,15,28,29,30,31,12,13,14,16,18,17,21,20,22,19,23,24,26,25,27,40,41,32,37,33,35,36,34,39,38/E:(2,3)(6,7)(13,14)(15,16)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;d8;;;;;d11;;s5d12;s11d13;d16s18;d6s7;s8d14;d9s12;s10;s14d23;s17s19;s13;;;;s28;s29;s15d26;d25;s16s20s33;s26s28s29;s27s30s31;s21s27;d27;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s31;s37;s39;/rC:2.2707,-4.9779,0;2.68,-4.0655,0;1.2765,-5.0854,0;-3.6284,.2479,0;-2.6793,-.0669,0;2.0891,-3.2523,0;.6855,-4.2723,0;5.2212,5.995,0;-4.3776,-.4224,0;6.0865,6.4962,0;-.8675,.4975,0;-3.2207,-1.7154,0;.8675,.4975,0;6.0866,4.4911,0;-.8675,1.5027,0;.8095,-1.5897,0;-2.4716,-1.0452,0;;0,-1,0;1.0889,-3.3516,0;5.2168,4.995,0;-4.1775,-1.4074,0;6.9563,5.9923,0;6.9607,4.9872,0;-.8082,-1.5888,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;0,2.0104,0;-.5036,-2.5417,0;.501,-2.5426,0;1.735,2.0001,0;3.4788,3.0001,0;4.3493,4.4975,0;5.2109,2.995,0;-4.9228,-2.0742,0;7.8216,6.4936,0;7.826,4.4859,0;2.5646,-5.3824,0;3.1773,-4.0139,0;1.0738,-5.5425,0;-3.7301,.7374,0;-2.3066,.2665,0;2.2938,-2.7961,0;.1884,-4.326,0;4.7885,6.2457,0;-4.8522,-.2649,0;6.0866,6.9962,0;-1.3001,.2469,0;-3.1169,-2.2045,0;1.3001,.2469,0;6.0843,3.9911,0;-1.3012,1.7514,0;1.285,-1.4353,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;3.917,4.7488,0;-5.3978,-1.9181,0;
Duplicates	CHEMBL5197538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197538.sdf