CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105047 (5253)

Formula C₂₉H₂₇Cl₂N₃O₂

MW 520.46

InChIKey PHEANDAKVLVTIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 5.8315

PSA 45.55

MR 153.666

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.47979

PM7_Total_Energy_ev -5609.24727

PM7_Electronic_Energy_ev -54791.42337

PM7_Dipole_Debye 3.29865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 468.25

PM7_COSMO_Volue_cubic_ang 616.93

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.6594248844375965

OPENEYE_Name 1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-2-one

SMILES c1ccc(cc1)CN2C(=O)CN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCN(C(=O)C1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl

InChI 1/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3

InChI_3D 1S/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3

AuxInfo 1/0/N:26,1,2,3,6,7,4,5,9,10,11,27,8,29,24,25,12,28,23,15,14,18,19,16,13,17,22,21,20,35,36,30,31,32,34,33/E:(3,4)(5,6)(7,8)(9,10)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;s21;;s24;;s16;s15;s22s27;s17s20s26;s21s24s28;s22s23s25;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:10.4878,-4.6257,0;9.8208,-5.3708,0;10.1816,-3.6737,0;4.7832,1.3699,0;4.7834,-.3651,0;8.8376,-5.1617,0;9.1984,-3.4647,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;8.5214,-4.2076,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;5.898,-4.5367,0;3.6207,-3.1657,0;4.9149,-4.3277,0;6.2588,-2.8398,0;5.2756,-2.6308,0;3.0028,2.268,0;3.0028,-1.2636,0;7.5432,-3.9997,0;3.3117,-2.2146,0;2.6938,1.3169,0;6.5651,-3.7917,0;4.5988,-3.3737,0;6.2083,-5.4873,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;10.9769,-4.7297,0;9.976,-5.8461,0;10.5167,-3.3026,0;4.5326,1.8025,0;4.5327,-.7978,0;8.5041,-5.5343,0;9.0453,-2.9887,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.8984,-4.8274,0;4.42,-4.3991,0;6.2767,-2.3401,0;6.754,-2.7711,0;4.8527,-2.3642,0;5.4639,-2.1676,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.4393,-4.4887,0;7.6472,-3.5106,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL105047

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105047.sdf

Formula	C₂₉H₂₇Cl₂N₃O₂
MW	520.46
InChIKey	PHEANDAKVLVTIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	5.8315
PSA	45.55
MR	153.666
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.47979
PM7_Total_Energy_ev	-5609.24727
PM7_Electronic_Energy_ev	-54791.42337
PM7_Dipole_Debye	3.29865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	468.25
PM7_COSMO_Volue_cubic_ang	616.93
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.6594248844375965
OPENEYE_Name	1-benzyl-4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-2-one
SMILES	c1ccc(cc1)CN2C(=O)CN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCN(C(=O)C1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl
InChI	1/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3
InChI_3D	1S/C29H27Cl2N3O2/c1-32-26-13-11-23(31)17-25(26)24(29(32)21-7-9-22(30)10-8-21)12-14-27(35)34-16-15-33(28(36)19-34)18-20-5-3-2-4-6-20/h2-11,13,17H,12,14-16,18-19H2,1H3
AuxInfo	1/0/N:26,1,2,3,6,7,4,5,9,10,11,27,8,29,24,25,12,28,23,15,14,18,19,16,13,17,22,21,20,35,36,30,31,32,34,33/E:(3,4)(5,6)(7,8)(9,10)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;s21;;s24;;s16;s15;s22s27;s17s20s26;s21s24s28;s22s23s25;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:10.4878,-4.6257,0;9.8208,-5.3708,0;10.1816,-3.6737,0;4.7832,1.3699,0;4.7834,-.3651,0;8.8376,-5.1617,0;9.1984,-3.4647,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;8.5214,-4.2076,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;5.898,-4.5367,0;3.6207,-3.1657,0;4.9149,-4.3277,0;6.2588,-2.8398,0;5.2756,-2.6308,0;3.0028,2.268,0;3.0028,-1.2636,0;7.5432,-3.9997,0;3.3117,-2.2146,0;2.6938,1.3169,0;6.5651,-3.7917,0;4.5988,-3.3737,0;6.2083,-5.4873,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;10.9769,-4.7297,0;9.976,-5.8461,0;10.5167,-3.3026,0;4.5326,1.8025,0;4.5327,-.7978,0;8.5041,-5.5343,0;9.0453,-2.9887,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.8984,-4.8274,0;4.42,-4.3991,0;6.2767,-2.3401,0;6.754,-2.7711,0;4.8527,-2.3642,0;5.4639,-2.1676,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.4393,-4.4887,0;7.6472,-3.5106,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL105047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105047.sdf