CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197766_p7_t0 (2540658)

Formula C₂₉H₃₅Cl₂N₄O₃

MW 558.53

InChIKey RCQJRGFZMQKIQZ-WFRDTARENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 6.3482

PSA 81.34

MR 163.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.22423

PM7_Total_Energy_ev -6192.33336

PM7_Electronic_Energy_ev -63410.14279

PM7_Dipole_Debye 14.18679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 522.61

PM7_COSMO_Volue_cubic_ang 662.57

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 6.166

PM7_Global_Hardness_ev 3.083

PM7_Global_Softness_ev 0.3243593902043464

PM7_Chemical_Potential_ev -7.396

PM7_Electronigativity_ev 7.396

PM7_Back_Donation_Energy_ev -0.77075

PM7_Electrophilicity_ev 8.871361660720078

OPENEYE_Name [6-butyl-5-(~{N}-ethylanilino)-2,4-dihydroxy-3-pyridyl]-[4-[(2,3-dichlorophenyl)methyl]piperazin-4-ium-1-yl]methanone

SMILES c1ccc(cc1)N(c2c(c(c(nc2CCCC)O)C(=O)N3CC[NH+](CC3)Cc4cccc(c4Cl)Cl)O)CC

Canonical_SMILES CCCCc1nc(O)c(c(c1N(c1ccccc1)CC)O)C(=O)N1CC[NH+](CC1)Cc1cccc(c1Cl)Cl

InChI 1/C29H34Cl2N4O3/c1-3-5-14-23-26(35(4-2)21-11-7-6-8-12-21)27(36)24(28(37)32-23)29(38)34-17-15-33(16-18-34)19-20-10-9-13-22(30)25(20)31/h6-13H,3-5,14-19H2,1-2H3,(H2,32,36,37)/p+1/fC29H35Cl2N4O3/h33,36-37H/q+1

InChI_3D 1S/C29H34Cl2N4O3/c1-3-5-14-23-26(35(4-2)21-11-7-6-8-12-21)27(36)24(28(37)32-23)29(38)34-17-15-33(16-18-34)19-20-10-9-13-22(30)25(20)31/h6-13H,3-5,14-19H2,1-2H3,(H2,32,36,37)/p+1

AuxInfo 1/1/N:23,24,27,29,28,1,2,3,4,5,6,7,8,26,21,22,19,20,25,10,11,14,16,9,15,12,13,17,18,37,38,30,32,31,33,35,36,34/E:(7,8)(11,12)(15,16)(17,18)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;;d9s12;d8;d10s14;d12;s9;s9;;;s19;s20;;;s10;s16;s23;s26s27;s24;s16d17;s18s19s20;s21s22s25;s11s12s29;d18;s13;s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s36;s32;/rC:2.3763,-4.1401,0;1.5095,-3.6413,0;3.2445,-3.6439,0;1.0316,-6.0736,0;.3862,-5.3097,0;1.511,-2.6361,0;3.246,-2.6387,0;.6983,-7.0164,0;-.8675,.4975,0;-.6026,-5.4905,0;2.3792,-2.1297,0;.8675,.4975,0;;-.2905,-7.1972,0;-.946,-6.4352,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3818,-.3797,0;-1.5122,-1.876,0;-3.247,-1.8786,0;-1.5107,-2.8811,0;-3.2455,-2.8837,0;2.9725,3.8625,0;4.1153,.6178,0;-1.248,-4.7267,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;3.2485,.119,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3774,-3.3899,0;2.3818,-.3797,0;-3.2485,.119,0;0,-1,0;-1.735,2.0001,0;-.6238,-8.1401,0;-1.9297,-6.6151,0;2.3756,-4.6401,0;1.0765,-3.8913,0;3.6768,-3.8951,0;1.5234,-5.9836,0;.5549,-4.839,0;1.0776,-2.3868,0;3.6801,-2.3906,0;1.0226,-7.3969,0;-1.3427,-1.4056,0;-1.0196,-1.9617,0;-3.7394,-1.9656,0;-3.4178,-1.4086,0;-1.0186,-2.7927,0;-1.3372,-3.3501,0;-3.4177,-3.3531,0;-3.7379,-2.7966,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.3646,.1844,0;3.8659,1.0512,0;4.5486,.8672,0;-1.6299,-5.0494,0;-.8661,-4.404,0;1.9837,1.5664,0;1.4863,2.4339,0;3.9037,3.2437,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;3.4979,-.3143,0;2.9992,.5524,0;.433,-1.25,0;-2.1673,1.7489,0;-2.699,-3.7728,0;

Duplicates CHEMBL5197766_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197766_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197766_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197766_p7_t0.sdf

Formula	C₂₉H₃₅Cl₂N₄O₃
MW	558.53
InChIKey	RCQJRGFZMQKIQZ-WFRDTARENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	6.3482
PSA	81.34
MR	163.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.22423
PM7_Total_Energy_ev	-6192.33336
PM7_Electronic_Energy_ev	-63410.14279
PM7_Dipole_Debye	14.18679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	522.61
PM7_COSMO_Volue_cubic_ang	662.57
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	6.166
PM7_Global_Hardness_ev	3.083
PM7_Global_Softness_ev	0.3243593902043464
PM7_Chemical_Potential_ev	-7.396
PM7_Electronigativity_ev	7.396
PM7_Back_Donation_Energy_ev	-0.77075
PM7_Electrophilicity_ev	8.871361660720078
OPENEYE_Name	[6-butyl-5-(~{N}-ethylanilino)-2,4-dihydroxy-3-pyridyl]-[4-[(2,3-dichlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1ccc(cc1)N(c2c(c(c(nc2CCCC)O)C(=O)N3CC[NH+](CC3)Cc4cccc(c4Cl)Cl)O)CC
Canonical_SMILES	CCCCc1nc(O)c(c(c1N(c1ccccc1)CC)O)C(=O)N1CC[NH+](CC1)Cc1cccc(c1Cl)Cl
InChI	1/C29H34Cl2N4O3/c1-3-5-14-23-26(35(4-2)21-11-7-6-8-12-21)27(36)24(28(37)32-23)29(38)34-17-15-33(16-18-34)19-20-10-9-13-22(30)25(20)31/h6-13H,3-5,14-19H2,1-2H3,(H2,32,36,37)/p+1/fC29H35Cl2N4O3/h33,36-37H/q+1
InChI_3D	1S/C29H34Cl2N4O3/c1-3-5-14-23-26(35(4-2)21-11-7-6-8-12-21)27(36)24(28(37)32-23)29(38)34-17-15-33(16-18-34)19-20-10-9-13-22(30)25(20)31/h6-13H,3-5,14-19H2,1-2H3,(H2,32,36,37)/p+1
AuxInfo	1/1/N:23,24,27,29,28,1,2,3,4,5,6,7,8,26,21,22,19,20,25,10,11,14,16,9,15,12,13,17,18,37,38,30,32,31,33,35,36,34/E:(7,8)(11,12)(15,16)(17,18)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;;d9s12;d8;d10s14;d12;s9;s9;;;s19;s20;;;s10;s16;s23;s26s27;s24;s16d17;s18s19s20;s21s22s25;s11s12s29;d18;s13;s17;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s35;s36;s32;/rC:2.3763,-4.1401,0;1.5095,-3.6413,0;3.2445,-3.6439,0;1.0316,-6.0736,0;.3862,-5.3097,0;1.511,-2.6361,0;3.246,-2.6387,0;.6983,-7.0164,0;-.8675,.4975,0;-.6026,-5.4905,0;2.3792,-2.1297,0;.8675,.4975,0;;-.2905,-7.1972,0;-.946,-6.4352,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3818,-.3797,0;-1.5122,-1.876,0;-3.247,-1.8786,0;-1.5107,-2.8811,0;-3.2455,-2.8837,0;2.9725,3.8625,0;4.1153,.6178,0;-1.248,-4.7267,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;3.2485,.119,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3774,-3.3899,0;2.3818,-.3797,0;-3.2485,.119,0;0,-1,0;-1.735,2.0001,0;-.6238,-8.1401,0;-1.9297,-6.6151,0;2.3756,-4.6401,0;1.0765,-3.8913,0;3.6768,-3.8951,0;1.5234,-5.9836,0;.5549,-4.839,0;1.0776,-2.3868,0;3.6801,-2.3906,0;1.0226,-7.3969,0;-1.3427,-1.4056,0;-1.0196,-1.9617,0;-3.7394,-1.9656,0;-3.4178,-1.4086,0;-1.0186,-2.7927,0;-1.3372,-3.3501,0;-3.4177,-3.3531,0;-3.7379,-2.7966,0;3.4063,4.1112,0;2.5388,3.6138,0;2.7238,4.2963,0;4.3646,.1844,0;3.8659,1.0512,0;4.5486,.8672,0;-1.6299,-5.0494,0;-.8661,-4.404,0;1.9837,1.5664,0;1.4863,2.4339,0;3.9037,3.2437,0;3.7187,2.5613,0;2.8512,2.0638,0;2.3538,2.9313,0;3.4979,-.3143,0;2.9992,.5524,0;.433,-1.25,0;-2.1673,1.7489,0;-2.699,-3.7728,0;
Duplicates	CHEMBL5197766_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197766_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197766_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197766_p7_t0.sdf