CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185787_p0 (2527586)

Formula C₂₆H₃₁N₅O

MW 429.56

InChIKey XNSZWIKNBVYPCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

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 4.44

logP 4.0347

PSA 45.78

MR 138.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.04162

PM7_Total_Energy_ev -4835.98723

PM7_Electronic_Energy_ev -47389.6244

PM7_Dipole_Debye 1.16478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.168

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 417.22

PM7_COSMO_Volue_cubic_ang 557.19

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.168

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 2.571777810965087

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

SMILES c1ccc2c(c1)cccc2N3CCN(CC3)CCCCCCn4c(=O)n5ccccc5n4

Canonical_SMILES O=c1n(CCCCCCN2CCN(CC2)c2cccc3c2cccc3)nc2n1cccc2

InChI 1/C26H31N5O/c32-26-30-16-8-5-14-25(30)27-31(26)17-7-2-1-6-15-28-18-20-29(21-19-28)24-13-9-11-22-10-3-4-12-23(22)24/h3-5,8-14,16H,1-2,6-7,15,17-21H2

InChI_3D 1S/C26H31N5O/c32-26-30-16-8-5-14-25(30)27-31(26)17-7-2-1-6-15-28-18-20-29(21-19-28)24-13-9-11-22-10-3-4-12-23(22)24/h3-5,8-14,16H,1-2,6-7,15,17-21H2

AuxInfo 1/0/N:22,21,1,2,11,24,23,13,3,4,6,5,7,12,26,14,25,19,20,17,18,8,9,10,15,16,27,31,28,29,30,32/E:(18,19)(20,21)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;d13;s12;;;;s17;s18;;s21;s21;s22;s23;s24;d15;s10s17s18;s14s15s16;s16s25s27;s19s20s26;d16;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:15.5516,-2.1023,0;14.5459,-2.0997,0;15.5585,1.3725,0;16.0517,-1.2357,0;14.0404,-1.2305,0;16.0573,.5002,0;14.5528,1.3738,0;15.5561,-.3652,0;14.5504,-.3639,0;14.046,.5028,0;;.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;15.8011,-2.5356,0;14.296,-2.5328,0;15.8097,1.8048,0;16.5517,-1.2372,0;13.5404,-1.2292,0;16.5573,.4988,0;14.3038,1.8074,0;-.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 CHEMBL5185787_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p0.sdf

Formula	C₂₆H₃₁N₅O
MW	429.56
InChIKey	XNSZWIKNBVYPCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
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	4.44
logP	4.0347
PSA	45.78
MR	138.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.04162
PM7_Total_Energy_ev	-4835.98723
PM7_Electronic_Energy_ev	-47389.6244
PM7_Dipole_Debye	1.16478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.168
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	417.22
PM7_COSMO_Volue_cubic_ang	557.19
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.168
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	2.571777810965087
OPENEYE_Name	2-[6-[4-(1-naphthyl)piperazin-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1ccc2c(c1)cccc2N3CCN(CC3)CCCCCCn4c(=O)n5ccccc5n4
Canonical_SMILES	O=c1n(CCCCCCN2CCN(CC2)c2cccc3c2cccc3)nc2n1cccc2
InChI	1/C26H31N5O/c32-26-30-16-8-5-14-25(30)27-31(26)17-7-2-1-6-15-28-18-20-29(21-19-28)24-13-9-11-22-10-3-4-12-23(22)24/h3-5,8-14,16H,1-2,6-7,15,17-21H2
InChI_3D	1S/C26H31N5O/c32-26-30-16-8-5-14-25(30)27-31(26)17-7-2-1-6-15-28-18-20-29(21-19-28)24-13-9-11-22-10-3-4-12-23(22)24/h3-5,8-14,16H,1-2,6-7,15,17-21H2
AuxInfo	1/0/N:22,21,1,2,11,24,23,13,3,4,6,5,7,12,26,14,25,19,20,17,18,8,9,10,15,16,27,31,28,29,30,32/E:(18,19)(20,21)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;d13;s12;;;;s17;s18;;s21;s21;s22;s23;s24;d15;s10s17s18;s14s15s16;s16s25s27;s19s20s26;d16;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:15.5516,-2.1023,0;14.5459,-2.0997,0;15.5585,1.3725,0;16.0517,-1.2357,0;14.0404,-1.2305,0;16.0573,.5002,0;14.5528,1.3738,0;15.5561,-.3652,0;14.5504,-.3639,0;14.046,.5028,0;;.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;15.8011,-2.5356,0;14.296,-2.5328,0;15.8097,1.8048,0;16.5517,-1.2372,0;13.5404,-1.2292,0;16.5573,.4988,0;14.3038,1.8074,0;-.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	CHEMBL5185787_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p0.sdf