CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199228_p7 (2542185)

Formula C₂₂H₂₈Cl₂N₅O

MW 449.4

InChIKey NAYDGZDOLSSMTQ-XDQLCETHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.4025

PSA 46.98

MR 131.513

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.15087

PM7_Total_Energy_ev -4832.81154

PM7_Electronic_Energy_ev -45186.92596

PM7_Dipole_Debye 7.94322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.515

PM7_LUMO_Energy_ev -3.343

PM7_COSMO_Area_square_ang 417.73

PM7_COSMO_Volue_cubic_ang 526.81

PM7_Electron_Affinity_ev 3.343

PM7_Ionization_Energy_ev 11.515

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -7.429

PM7_Electronigativity_ev 7.429

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 6.753553720019579

OPENEYE_Name 2-[6-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCCCn3c(=O)n4ccccc4n3

Canonical_SMILES Clc1c(Cl)cccc1N1CC[NH+](CC1)CCCCCCn1nc2n(c1=O)cccc2

InChI 1/C22H27Cl2N5O/c23-18-8-7-9-19(21(18)24)27-16-14-26(15-17-27)11-4-1-2-5-13-29-22(30)28-12-6-3-10-20(28)25-29/h3,6-10,12H,1-2,4-5,11,13-17H2/p+1/fC22H28Cl2N5O/h26H/q+1

InChI_3D 1S/C22H27Cl2N5O/c23-18-8-7-9-19(21(18)24)27-16-14-26(15-17-27)11-4-1-2-5-13-29-22(30)28-12-6-3-10-20(28)25-29/h3,6-10,12H,1-2,4-5,11,13-17H2/p+1

AuxInfo 1/1/N:18,17,7,20,19,9,1,3,2,8,22,10,21,15,16,13,14,5,4,11,6,12,29,30,23,27,24,25,26,28/E:(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;s18;s19;s20;d11;s4s13s14;s10s11s12;s12s21s23;s15s16s22;d12;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:13.9236,-3.0699,0;13.1588,-2.4256,0;14.866,-2.7352,0;13.3381,-1.4366,0;15.0453,-1.7461,0;14.2823,-1.0918,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.6339,-1.1352,0;12.7515,.1916,0;10.8652,-.4877,0;11.9827,.8391,0;6.2858,.5024,0;7.2858,.5024,0;5.2858,.5023,0;8.2858,.5025,0;4.2858,.5023,0;9.2858,.5025,0;2.6938,-.3126,0;12.5733,-.7924,0;1.736,1.0058,0;3.2858,.5022,0;11.0358,.5027,0;3.0029,2.2678,0;15.9876,-1.4114,0;14.4607,-.1078,0;13.8344,-3.5619,0;12.6884,-2.5951,0;15.247,-3.0589,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;11.8839,-1.5682,0;11.2506,-1.4562,0;13.0027,.6239,0;13.2207,.0189,0;10.6152,-.9207,0;10.395,-.3176,0;11.7352,1.2736,0;12.367,1.1591,0;6.2858,.0024,0;6.2858,1.0024,0;7.2858,1.0024,0;7.2858,.0024,0;5.2858,.0023,0;5.2858,1.0023,0;8.2858,1.0025,0;8.2858,.0025,0;4.2858,.0023,0;4.2858,1.0023,0;9.2858,1.0025,0;9.2858,.0025,0;10.9508,.9954,0;

Duplicates CHEMBL5199228_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p7.sdf

Formula	C₂₂H₂₈Cl₂N₅O
MW	449.4
InChIKey	NAYDGZDOLSSMTQ-XDQLCETHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.4025
PSA	46.98
MR	131.513
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.15087
PM7_Total_Energy_ev	-4832.81154
PM7_Electronic_Energy_ev	-45186.92596
PM7_Dipole_Debye	7.94322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.515
PM7_LUMO_Energy_ev	-3.343
PM7_COSMO_Area_square_ang	417.73
PM7_COSMO_Volue_cubic_ang	526.81
PM7_Electron_Affinity_ev	3.343
PM7_Ionization_Energy_ev	11.515
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-7.429
PM7_Electronigativity_ev	7.429
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	6.753553720019579
OPENEYE_Name	2-[6-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCCCn3c(=O)n4ccccc4n3
Canonical_SMILES	Clc1c(Cl)cccc1N1CC[NH+](CC1)CCCCCCn1nc2n(c1=O)cccc2
InChI	1/C22H27Cl2N5O/c23-18-8-7-9-19(21(18)24)27-16-14-26(15-17-27)11-4-1-2-5-13-29-22(30)28-12-6-3-10-20(28)25-29/h3,6-10,12H,1-2,4-5,11,13-17H2/p+1/fC22H28Cl2N5O/h26H/q+1
InChI_3D	1S/C22H27Cl2N5O/c23-18-8-7-9-19(21(18)24)27-16-14-26(15-17-27)11-4-1-2-5-13-29-22(30)28-12-6-3-10-20(28)25-29/h3,6-10,12H,1-2,4-5,11,13-17H2/p+1
AuxInfo	1/1/N:18,17,7,20,19,9,1,3,2,8,22,10,21,15,16,13,14,5,4,11,6,12,29,30,23,27,24,25,26,28/E:(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;s18;s19;s20;d11;s4s13s14;s10s11s12;s12s21s23;s15s16s22;d12;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:13.9236,-3.0699,0;13.1588,-2.4256,0;14.866,-2.7352,0;13.3381,-1.4366,0;15.0453,-1.7461,0;14.2823,-1.0918,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.6339,-1.1352,0;12.7515,.1916,0;10.8652,-.4877,0;11.9827,.8391,0;6.2858,.5024,0;7.2858,.5024,0;5.2858,.5023,0;8.2858,.5025,0;4.2858,.5023,0;9.2858,.5025,0;2.6938,-.3126,0;12.5733,-.7924,0;1.736,1.0058,0;3.2858,.5022,0;11.0358,.5027,0;3.0029,2.2678,0;15.9876,-1.4114,0;14.4607,-.1078,0;13.8344,-3.5619,0;12.6884,-2.5951,0;15.247,-3.0589,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;11.8839,-1.5682,0;11.2506,-1.4562,0;13.0027,.6239,0;13.2207,.0189,0;10.6152,-.9207,0;10.395,-.3176,0;11.7352,1.2736,0;12.367,1.1591,0;6.2858,.0024,0;6.2858,1.0024,0;7.2858,1.0024,0;7.2858,.0024,0;5.2858,.0023,0;5.2858,1.0023,0;8.2858,1.0025,0;8.2858,.0025,0;4.2858,.0023,0;4.2858,1.0023,0;9.2858,1.0025,0;9.2858,.0025,0;10.9508,.9954,0;
Duplicates	CHEMBL5199228_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p7.sdf