CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104323_p0 (4484)

Formula C₂₂H₂₄ClF₂N₃O

MW 419.9

InChIKey KNONQRYHXGQZPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

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 3.63

logP 3.6544

PSA 26.79

MR 121.206

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.71294

PM7_Total_Energy_ev -5077.55545

PM7_Electronic_Energy_ev -40156.50953

PM7_Dipole_Debye 3.58611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 416.04

PM7_COSMO_Volue_cubic_ang 487.32

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.956460196433187

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

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cc(c(cc4F)Cl)F)C

Canonical_SMILES C[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1cc(F)c(cc1F)Cl)cccc2

InChI 1/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3

InChI_3D 1S/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,15,16,17,18,14,5,6,21,22,19,7,8,12,11,10,9,13,29,28,27,24,25,23,26/E:(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;s7;;;s15;s16;s14;s19;s8;s13;s9s13s19;s15s16s21;s17s18s22;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;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;-.4753,8.3978,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-1.1479,9.1448,0;-1.7647,7.2369,0;-2.1323,8.9417,0;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;-.8361,10.095,0;-2.0723,6.2854,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.0139,8.5011,0;-2.9261,7.8785,0;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 CHEMBL104323_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p0.sdf

Formula	C₂₂H₂₄ClF₂N₃O
MW	419.9
InChIKey	KNONQRYHXGQZPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
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	3.63
logP	3.6544
PSA	26.79
MR	121.206
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.71294
PM7_Total_Energy_ev	-5077.55545
PM7_Electronic_Energy_ev	-40156.50953
PM7_Dipole_Debye	3.58611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	416.04
PM7_COSMO_Volue_cubic_ang	487.32
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.956460196433187
OPENEYE_Name	2-[4-[(4-chloro-2,5-difluoro-phenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4cc(c(cc4F)Cl)F)C
Canonical_SMILES	C[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1cc(F)c(cc1F)Cl)cccc2
InChI	1/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3
InChI_3D	1S/C22H24ClF2N3O/c1-15-10-16-4-2-3-5-21(16)28(15)22(29)14-27-8-6-26(7-9-27)13-17-11-20(25)18(23)12-19(17)24/h2-5,11-12,15H,6-10,13-14H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,15,16,17,18,14,5,6,21,22,19,7,8,12,11,10,9,13,29,28,27,24,25,23,26/E:(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNOFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;d6s8;s6d10;;s7;;;s15;s16;s14;s19;s8;s13;s9s13s19;s15s16s21;s17s18s22;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;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;-.4753,8.3978,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;1.736,1.0058,0;-1.1479,9.1448,0;-1.7647,7.2369,0;-2.1323,8.9417,0;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;-.8361,10.095,0;-2.0723,6.2854,0;-2.8015,9.6848,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.0139,8.5011,0;-2.9261,7.8785,0;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	CHEMBL104323_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104323_p0.sdf