CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199228_p0 (2542184)

Formula C₂₂H₂₇Cl₂N₅O

MW 448.39

InChIKey NAYDGZDOLSSMTQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.1883

PSA 45.78

MR 130.55

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.70619

PM7_Total_Energy_ev -4824.85153

PM7_Electronic_Energy_ev -44611.5362

PM7_Dipole_Debye 2.27762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 408.19

PM7_COSMO_Volue_cubic_ang 536.98

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.7679243642968343

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCCCn3c(=O)n4ccccc4n3

Canonical_SMILES Clc1c(Cl)cccc1N1CCN(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

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

AuxInfo 1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.7961,-.3692,0;13.7961,-.3692,0;15.3011,.494,0;13.296,.5028,0;14.8011,1.3659,0;13.796,1.3748,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.7985,-.3647,0;11.7983,1.3701,0;10.7934,-.3648,0;10.7932,1.37,0;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;12.296,.5027,0;1.736,1.0058,0;3.2858,.5022,0;10.2858,.5026,0;3.0029,2.2678,0;15.3061,2.229,0;13.2985,2.2422,0;15.0449,-.8029,0;13.5455,-.8018,0;15.8011,.4918,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;12.2686,-.5348,0;11.7121,-.8572,0;11.7119,1.8626,0;12.2685,1.5403,0;10.8812,-.857,0;10.3242,-.5376,0;10.3241,1.5428,0;10.881,1.8623,0;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;

Duplicates CHEMBL5199228_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p0.sdf

Formula	C₂₂H₂₇Cl₂N₅O
MW	448.39
InChIKey	NAYDGZDOLSSMTQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.1883
PSA	45.78
MR	130.55
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.70619
PM7_Total_Energy_ev	-4824.85153
PM7_Electronic_Energy_ev	-44611.5362
PM7_Dipole_Debye	2.27762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	408.19
PM7_COSMO_Volue_cubic_ang	536.98
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.7679243642968343
OPENEYE_Name	2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCCCn3c(=O)n4ccccc4n3
Canonical_SMILES	Clc1c(Cl)cccc1N1CCN(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
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
AuxInfo	1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.7961,-.3692,0;13.7961,-.3692,0;15.3011,.494,0;13.296,.5028,0;14.8011,1.3659,0;13.796,1.3748,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;11.7985,-.3647,0;11.7983,1.3701,0;10.7934,-.3648,0;10.7932,1.37,0;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;12.296,.5027,0;1.736,1.0058,0;3.2858,.5022,0;10.2858,.5026,0;3.0029,2.2678,0;15.3061,2.229,0;13.2985,2.2422,0;15.0449,-.8029,0;13.5455,-.8018,0;15.8011,.4918,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;12.2686,-.5348,0;11.7121,-.8572,0;11.7119,1.8626,0;12.2685,1.5403,0;10.8812,-.857,0;10.3242,-.5376,0;10.3241,1.5428,0;10.881,1.8623,0;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;
Duplicates	CHEMBL5199228_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199228_p0.sdf