CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106404_p7 (6744)

Formula C₂₆H₃₄Cl₂N₄O₂

MW 505.49

InChIKey MNUMOFSSNQUTGL-ZFORJHJINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 3.3701

PSA 73.84

MR 150.478

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.75754

PM7_Total_Energy_ev -5506.31709

PM7_Electronic_Energy_ev -57039.41756

PM7_Dipole_Debye 38.15671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.84

PM7_LUMO_Energy_ev -7.055

PM7_COSMO_Area_square_ang 445.7

PM7_COSMO_Volue_cubic_ang 610.42

PM7_Electron_Affinity_ev 7.055

PM7_Ionization_Energy_ev 12.84

PM7_Energy_Gap_ev 5.785

PM7_Global_Hardness_ev 2.8925

PM7_Global_Softness_ev 0.34572169403630076

PM7_Chemical_Potential_ev -9.9475

PM7_Electronigativity_ev 9.9475

PM7_Back_Donation_Energy_ev -0.723125

PM7_Electrophilicity_ev 17.105057260155576

OPENEYE_Name [2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]-piperidin-1-ium-4-yl-ammonium

SMILES c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH2+]CC3)C(=O)c4cc(cc(c4)C)C)Cl)Cl

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+]C1CC[NH2+]CC1

InChI 1/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/p+2/fC26H34Cl2N4O2/h29-30H/q+2

InChI_3D 1S/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/p+2/t24-/m0/s1

AuxInfo 1/1/N:24,25,1,2,15,16,17,18,19,20,6,3,4,5,26,21,9,10,8,7,23,11,12,22,14,13,33,34,27,30,28,29,32,31/E:(1,2)(5,6)(7,8)(12,13)(17,18)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;s3d6;d4s6;s2;s5d11;s7;;;;s15;s16;;s19;;s8s21;s15s16;s9;s10;s14;s17s18;s13s19s21;s14s20s22;s23s26;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s27;s30;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;1.7656,-2.1083,0;0,2.0104,0;1.3754,-5.7027,0;2.0647,-3.8144,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.3221,2.3928,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;

Duplicates CHEMBL106404_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p7.sdf

Formula	C₂₆H₃₄Cl₂N₄O₂
MW	505.49
InChIKey	MNUMOFSSNQUTGL-ZFORJHJINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	3.3701
PSA	73.84
MR	150.478
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.75754
PM7_Total_Energy_ev	-5506.31709
PM7_Electronic_Energy_ev	-57039.41756
PM7_Dipole_Debye	38.15671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.84
PM7_LUMO_Energy_ev	-7.055
PM7_COSMO_Area_square_ang	445.7
PM7_COSMO_Volue_cubic_ang	610.42
PM7_Electron_Affinity_ev	7.055
PM7_Ionization_Energy_ev	12.84
PM7_Energy_Gap_ev	5.785
PM7_Global_Hardness_ev	2.8925
PM7_Global_Softness_ev	0.34572169403630076
PM7_Chemical_Potential_ev	-9.9475
PM7_Electronigativity_ev	9.9475
PM7_Back_Donation_Energy_ev	-0.723125
PM7_Electrophilicity_ev	17.105057260155576
OPENEYE_Name	[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]-piperidin-1-ium-4-yl-ammonium
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)C[NH2+]C3CC[NH2+]CC3)C(=O)c4cc(cc(c4)C)C)Cl)Cl
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+]C1CC[NH2+]CC1
InChI	1/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/p+2/fC26H34Cl2N4O2/h29-30H/q+2
InChI_3D	1S/C26H32Cl2N4O2/c1-17-11-18(2)13-20(12-17)26(34)31-9-10-32(25(33)15-30-21-5-7-29-8-6-21)24(16-31)19-3-4-22(27)23(28)14-19/h3-4,11-14,21,24,29-30H,5-10,15-16H2,1-2H3/p+2/t24-/m0/s1
AuxInfo	1/1/N:24,25,1,2,15,16,17,18,19,20,6,3,4,5,26,21,9,10,8,7,23,11,12,22,14,13,33,34,27,30,28,29,32,31/E:(1,2)(5,6)(7,8)(12,13)(17,18)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1d5;s3d6;d4s6;s2;s5d11;s7;;;;s15;s16;;s19;;s8s21;s15s16;s9;s10;s14;s17s18;s13s19s21;s14s20s22;s23s26;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;s27;s30;/rC:4.2171,-6.468,0;5.0795,-6.9742,0;-1.0355,-7.8831,0;-1.3378,-6.1745,0;5.0912,-4.9691,0;-2.6663,-7.2904,0;-.6912,-6.9442,0;4.2185,-5.4679,0;-2.0198,-8.0601,0;-2.3286,-6.3437,0;5.9522,-6.4754,0;5.9625,-5.4703,0;1.0325,-6.642,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7312,-4.9378,0;1.0759,-3.9936,0;2.3608,-5.5327,0;2.7055,-4.5885,0;;-2.36,-9.0005,0;-2.9717,-5.578,0;1.7656,-2.1083,0;0,2.0104,0;1.3754,-5.7027,0;2.0647,-3.8144,0;1.1236,-1.3417,0;1.6745,-7.4087,0;3.3926,-2.7023,0;6.8145,-6.9817,0;6.8307,-4.9741,0;3.783,-6.7161,0;5.0766,-7.4742,0;-.714,-8.266,0;-1.1656,-5.7051,0;5.0919,-4.4691,0;-3.1584,-7.3789,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4102,-5.3211,0;.2982,-4.6878,0;.5834,-3.9073,0;1.0745,-3.4936,0;2.8531,-5.6204,0;2.3594,-6.0327,0;3.0287,-4.2071,0;-.321,-.3833,0;-2.8302,-8.8304,0;-1.8898,-9.1706,0;-2.5301,-9.4707,0;-2.5888,-5.2564,0;-3.3546,-5.8996,0;-3.2933,-5.1951,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.3221,2.3928,0;1.5069,-1.0206,0;.3221,2.3928,0;.7402,-1.6627,0;
Duplicates	CHEMBL106404_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p7.sdf