CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185787_p7 (2527587)

Formula C₂₆H₃₂N₅O

MW 430.57

InChIKey XNSZWIKNBVYPCN-UWSFHVGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

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 4.44

logP 4.2489

PSA 46.98

MR 138.999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.84728

PM7_Total_Energy_ev -4844.01854

PM7_Electronic_Energy_ev -48029.32726

PM7_Dipole_Debye 6.89636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev -3.245

PM7_COSMO_Area_square_ang 425.13

PM7_COSMO_Volue_cubic_ang 539.96

PM7_Electron_Affinity_ev 3.245

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -6.9485

PM7_Electronigativity_ev 6.9485

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 6.51838156473606

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

SMILES c1ccc2c(c1)cccc2N3CC[NH+](CC3)CCCCCCn4c(=O)n5ccccc5n4

Canonical_SMILES O=c1n(CCCCCC[NH+]2CCN(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/p+1/fC26H32N5O/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:13.3849,-4.8822,0;12.6174,-4.2322,0;15.6288,-2.2291,0;14.3256,-4.5416,0;12.7908,-3.2417,0;15.4483,-3.2176,0;14.8605,-1.5801,0;14.5075,-3.5565,0;13.7392,-2.9076,0;13.9118,-1.9197,0;;.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;13.2965,-5.3743,0;12.1473,-4.4025,0;16.0994,-2.0602,0;14.7071,-4.8648,0;12.4092,-2.9186,0;15.8298,-3.5407,0;14.9494,-1.0881,0;-.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 CHEMBL5185787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p7.sdf

Formula	C₂₆H₃₂N₅O
MW	430.57
InChIKey	XNSZWIKNBVYPCN-UWSFHVGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
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	4.44
logP	4.2489
PSA	46.98
MR	138.999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.84728
PM7_Total_Energy_ev	-4844.01854
PM7_Electronic_Energy_ev	-48029.32726
PM7_Dipole_Debye	6.89636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	-3.245
PM7_COSMO_Area_square_ang	425.13
PM7_COSMO_Volue_cubic_ang	539.96
PM7_Electron_Affinity_ev	3.245
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-6.9485
PM7_Electronigativity_ev	6.9485
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	6.51838156473606
OPENEYE_Name	2-[6-[4-(1-naphthyl)piperazin-1-ium-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1ccc2c(c1)cccc2N3CC[NH+](CC3)CCCCCCn4c(=O)n5ccccc5n4
Canonical_SMILES	O=c1n(CCCCCC[NH+]2CCN(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/p+1/fC26H32N5O/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:13.3849,-4.8822,0;12.6174,-4.2322,0;15.6288,-2.2291,0;14.3256,-4.5416,0;12.7908,-3.2417,0;15.4483,-3.2176,0;14.8605,-1.5801,0;14.5075,-3.5565,0;13.7392,-2.9076,0;13.9118,-1.9197,0;;.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;13.2965,-5.3743,0;12.1473,-4.4025,0;16.0994,-2.0602,0;14.7071,-4.8648,0;12.4092,-2.9186,0;15.8298,-3.5407,0;14.9494,-1.0881,0;-.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	CHEMBL5185787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185787_p7.sdf