CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189101_p7 (2531135)

Formula C₂₄H₃₂N₅O₃

MW 438.55

InChIKey MCEZEYQBZANHFL-SVEAITDONA-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 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.8669

PSA 65.44

MR 132.363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.48221

PM7_Total_Energy_ev -5188.72489

PM7_Electronic_Energy_ev -50418.56401

PM7_Dipole_Debye 7.51986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.709

PM7_LUMO_Energy_ev -3.231

PM7_COSMO_Area_square_ang 425.29

PM7_COSMO_Volue_cubic_ang 530.39

PM7_Electron_Affinity_ev 3.231

PM7_Ionization_Energy_ev 10.709

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -6.97

PM7_Electronigativity_ev 6.97

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 6.496509761968441

OPENEYE_Name 2-[6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES c1cc(c2c(c1)OCCO2)N3CC[NH+](CC3)CCCCCCn4c(=O)n5ccccc5n4

Canonical_SMILES O=c1n(CCCCCC[NH+]2CCN(CC2)c2cccc3c2OCCO3)nc2n1cccc2

InChI 1/C24H31N5O3/c30-24-28-12-6-3-10-22(28)25-29(24)13-5-2-1-4-11-26-14-16-27(17-15-26)20-8-7-9-21-23(20)32-19-18-31-21/h3,6-10,12H,1-2,4-5,11,13-19H2/p+1/fC24H32N5O3/h26H/q+1

InChI_3D 1S/C24H31N5O3/c30-24-28-12-6-3-10-22(28)25-29(24)13-5-2-1-4-11-26-14-16-27(17-15-26)20-8-7-9-21-23(20)32-19-18-31-21/h3,6-10,12H,1-2,4-5,11,13-19H2/p+1

AuxInfo 1/1/N:20,19,7,22,21,9,1,2,3,8,24,10,23,15,16,13,14,17,18,4,5,11,6,12,25,29,26,27,28,30,31,32/E:(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;;;s13;s14;;s17;;s19;s19;s20;s21;s22;d11;s4s13s14;s10s11s12;s12s23s25;s15s16s24;d12;s5s17;s6s18;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;s23;s23;s24;s24;s29;/rC:15.0473,-1.7408,0;14.2779,-1.0932,0;14.8769,-2.7318,0;13.3381,-1.4366,0;13.9295,-3.0688,0;13.1592,-2.4221,0;;.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;12.8121,-4.3996,0;12.0419,-3.753,0;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;13.7598,-4.0571,0;12.2194,-2.7639,0;15.5169,-1.5692,0;14.3648,-.6008,0;15.2594,-3.0538,0;-.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;13.0614,-4.833,0;12.4288,-4.7206,0;11.7914,-4.1857,0;11.5724,-3.581,0;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 CHEMBL5189101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p7.sdf

Formula	C₂₄H₃₂N₅O₃
MW	438.55
InChIKey	MCEZEYQBZANHFL-SVEAITDONA-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	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.8669
PSA	65.44
MR	132.363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.48221
PM7_Total_Energy_ev	-5188.72489
PM7_Electronic_Energy_ev	-50418.56401
PM7_Dipole_Debye	7.51986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.709
PM7_LUMO_Energy_ev	-3.231
PM7_COSMO_Area_square_ang	425.29
PM7_COSMO_Volue_cubic_ang	530.39
PM7_Electron_Affinity_ev	3.231
PM7_Ionization_Energy_ev	10.709
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-6.97
PM7_Electronigativity_ev	6.97
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	6.496509761968441
OPENEYE_Name	2-[6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(c2c(c1)OCCO2)N3CC[NH+](CC3)CCCCCCn4c(=O)n5ccccc5n4
Canonical_SMILES	O=c1n(CCCCCC[NH+]2CCN(CC2)c2cccc3c2OCCO3)nc2n1cccc2
InChI	1/C24H31N5O3/c30-24-28-12-6-3-10-22(28)25-29(24)13-5-2-1-4-11-26-14-16-27(17-15-26)20-8-7-9-21-23(20)32-19-18-31-21/h3,6-10,12H,1-2,4-5,11,13-19H2/p+1/fC24H32N5O3/h26H/q+1
InChI_3D	1S/C24H31N5O3/c30-24-28-12-6-3-10-22(28)25-29(24)13-5-2-1-4-11-26-14-16-27(17-15-26)20-8-7-9-21-23(20)32-19-18-31-21/h3,6-10,12H,1-2,4-5,11,13-19H2/p+1
AuxInfo	1/1/N:20,19,7,22,21,9,1,2,3,8,24,10,23,15,16,13,14,17,18,4,5,11,6,12,25,29,26,27,28,30,31,32/E:(14,15)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;;;s13;s14;;s17;;s19;s19;s20;s21;s22;d11;s4s13s14;s10s11s12;s12s23s25;s15s16s24;d12;s5s17;s6s18;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;s23;s23;s24;s24;s29;/rC:15.0473,-1.7408,0;14.2779,-1.0932,0;14.8769,-2.7318,0;13.3381,-1.4366,0;13.9295,-3.0688,0;13.1592,-2.4221,0;;.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;12.8121,-4.3996,0;12.0419,-3.753,0;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;13.7598,-4.0571,0;12.2194,-2.7639,0;15.5169,-1.5692,0;14.3648,-.6008,0;15.2594,-3.0538,0;-.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;13.0614,-4.833,0;12.4288,-4.7206,0;11.7914,-4.1857,0;11.5724,-3.581,0;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	CHEMBL5189101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p7.sdf