CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106404_p0 (6743)

Formula C₂₆H₃₂Cl₂N₄O₂

MW 503.47

InChIKey MNUMOFSSNQUTGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 4.573

PSA 64.68

MR 148.258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.01679

PM7_Total_Energy_ev -5494.87993

PM7_Electronic_Energy_ev -52774.24725

PM7_Dipole_Debye 4.26157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 487.55

PM7_COSMO_Volue_cubic_ang 591.02

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.7765217590892397

OPENEYE_Name 1-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(4-piperidylamino)ethanone

SMILES c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCNCC3)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)CNC1CCNCC1

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

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/t24-/m0/s1

AuxInfo 1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7692,-6.5839,0;-1.7764,-7.5839,0;-5.6211,-2.7425,0;-4.2925,-1.6265,0;-.0341,-6.5915,0;-5.9231,-1.0339,0;-4.6358,-2.5713,0;-.9024,-6.0851,0;-6.2665,-1.9787,0;-4.9344,-.853,0;-.9081,-8.0902,0;-.0325,-7.5966,0;-3.5122,-3.9129,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1869,-2.7999,0;-1.1969,-2.6264,0;-1.8873,-4.5087,0;-.8973,-4.3351,0;;-7.2509,-2.1542,0;-4.5928,.0868,0;.7807,-2.281,0;0,2.0104,0;-2.5273,-3.7402,0;-.5473,-3.3931,0;1.1236,-1.3417,0;-3.8552,-4.8523,0;1.0798,-3.9871,0;-.9154,-9.0902,0;.8313,-8.1004,0;-2.2011,-6.332,0;-2.2109,-7.8313,0;-5.7918,-3.2125,0;-3.7998,-1.5409,0;.3993,-6.3421,0;-6.2458,-.652,0;-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;-2.6794,-2.7135,0;-2.1869,-2.2999,0;-1.3684,-2.1567,0;-.7646,-2.3751,0;-1.7172,-4.9788,0;-2.321,-4.7575,0;-.4054,-4.4243,0;-.321,-.3833,0;-7.3387,-1.662,0;-7.1632,-2.6464,0;-7.7432,-2.242,0;-4.1229,-.084,0;-5.0627,.2576,0;-4.422,.5567,0;1.2503,-2.4525,0;.311,-2.1096,0;0,2.5104,0;1.6161,-1.2553,0;

Duplicates CHEMBL106404_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p0.sdf

Formula	C₂₆H₃₂Cl₂N₄O₂
MW	503.47
InChIKey	MNUMOFSSNQUTGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	4.573
PSA	64.68
MR	148.258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.01679
PM7_Total_Energy_ev	-5494.87993
PM7_Electronic_Energy_ev	-52774.24725
PM7_Dipole_Debye	4.26157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	487.55
PM7_COSMO_Volue_cubic_ang	591.02
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.7765217590892397
OPENEYE_Name	1-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-(4-piperidylamino)ethanone
SMILES	c1cc(c(cc1C2CN(CCN2C(=O)CNC3CCNCC3)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)CNC1CCNCC1
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
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/t24-/m0/s1
AuxInfo	1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.7692,-6.5839,0;-1.7764,-7.5839,0;-5.6211,-2.7425,0;-4.2925,-1.6265,0;-.0341,-6.5915,0;-5.9231,-1.0339,0;-4.6358,-2.5713,0;-.9024,-6.0851,0;-6.2665,-1.9787,0;-4.9344,-.853,0;-.9081,-8.0902,0;-.0325,-7.5966,0;-3.5122,-3.9129,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.1869,-2.7999,0;-1.1969,-2.6264,0;-1.8873,-4.5087,0;-.8973,-4.3351,0;;-7.2509,-2.1542,0;-4.5928,.0868,0;.7807,-2.281,0;0,2.0104,0;-2.5273,-3.7402,0;-.5473,-3.3931,0;1.1236,-1.3417,0;-3.8552,-4.8523,0;1.0798,-3.9871,0;-.9154,-9.0902,0;.8313,-8.1004,0;-2.2011,-6.332,0;-2.2109,-7.8313,0;-5.7918,-3.2125,0;-3.7998,-1.5409,0;.3993,-6.3421,0;-6.2458,-.652,0;-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;-2.6794,-2.7135,0;-2.1869,-2.2999,0;-1.3684,-2.1567,0;-.7646,-2.3751,0;-1.7172,-4.9788,0;-2.321,-4.7575,0;-.4054,-4.4243,0;-.321,-.3833,0;-7.3387,-1.662,0;-7.1632,-2.6464,0;-7.7432,-2.242,0;-4.1229,-.084,0;-5.0627,.2576,0;-4.422,.5567,0;1.2503,-2.4525,0;.311,-2.1096,0;0,2.5104,0;1.6161,-1.2553,0;
Duplicates	CHEMBL106404_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106404_p0.sdf