CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105172_p0 (5372)

Formula C₂₂H₂₅Cl₂N₃O

MW 418.37

InChIKey HGHMYQHNOCBXIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.0296

PSA 26.79

MR 126.3

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.19272

PM7_Total_Energy_ev -4426.85708

PM7_Electronic_Energy_ev -37334.57207

PM7_Dipole_Debye 3.98611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 417.93

PM7_COSMO_Volue_cubic_ang 494.38

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.6302070166708136

OPENEYE_Name 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cc(ccc4Cl)Cl)C

Canonical_SMILES Clc1ccc(c(c1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl

InChI 1/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3

InChI_3D 1S/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,15,16,17,18,14,7,21,22,19,8,9,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s8;;;s15;s16;s14;s19;s9;s13;s10s13s19;s15s16s21;s17s18s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-2.1222,8.9437,0;-2.4356,7.9886,0;-.4737,8.4027,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-1.1428,9.1459,0;-1.7697,7.2358,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-.831,10.0961,0;-2.0815,6.2856,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-2.4551,9.3168,0;-2.9253,7.8876,0;.0156,8.506,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL105172_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p0.sdf

Formula	C₂₂H₂₅Cl₂N₃O
MW	418.37
InChIKey	HGHMYQHNOCBXIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.0296
PSA	26.79
MR	126.3
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.19272
PM7_Total_Energy_ev	-4426.85708
PM7_Electronic_Energy_ev	-37334.57207
PM7_Dipole_Debye	3.98611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	417.93
PM7_COSMO_Volue_cubic_ang	494.38
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.6302070166708136
OPENEYE_Name	2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cc(ccc4Cl)Cl)C
Canonical_SMILES	Clc1ccc(c(c1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl
InChI	1/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3
InChI_3D	1S/C22H25Cl2N3O/c1-16-12-17-4-2-3-5-21(17)27(16)22(28)15-26-10-8-25(9-11-26)14-18-13-19(23)6-7-20(18)24/h2-7,13,16H,8-12,14-15H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,15,16,17,18,14,7,21,22,19,8,9,11,12,10,13,27,28,24,25,23,26/E:(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s8;;;s15;s16;s14;s19;s9;s13;s10s13s19;s15s16s21;s17s18s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-2.1222,8.9437,0;-2.4356,7.9886,0;-.4737,8.4027,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-1.1428,9.1459,0;-1.7697,7.2358,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-.831,10.0961,0;-2.0815,6.2856,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-2.4551,9.3168,0;-2.9253,7.8876,0;.0156,8.506,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL105172_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105172_p0.sdf