CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189101_p0 (2531134)

Formula C₂₄H₃₁N₅O₃

MW 437.54

InChIKey MCEZEYQBZANHFL-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 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.6527

PSA 64.24

MR 131.4

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.6658

PM7_Total_Energy_ev -5180.65578

PM7_Electronic_Energy_ev -49491.59242

PM7_Dipole_Debye 2.26517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.798

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 415.21

PM7_COSMO_Volue_cubic_ang 547.1

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 7.798

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 2.4914109115056617

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

SMILES c1cc(c2c(c1)OCCO2)N3CCN(CC3)CCCCCCn4c(=O)n5ccccc5n4

Canonical_SMILES O=c1n(CCCCCCN2CCN(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

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

AuxInfo 1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.7992,1.3713,0;13.7935,1.3709,0;15.3073,.5036,0;13.296,.5028,0;14.7998,-.3645,0;13.7941,-.3662,0;;.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;14.8027,-2.1022,0;13.797,-2.1039,0;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;15.3069,-1.2297,0;13.2956,-1.2331,0;15.0477,1.8051,0;13.5427,1.8034,0;15.8073,.5037,0;-.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;15.2726,-2.2731,0;14.7164,-2.5947,0;13.8842,-2.5963,0;13.3271,-2.2748,0;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 CHEMBL5189101_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p0.sdf

Formula	C₂₄H₃₁N₅O₃
MW	437.54
InChIKey	MCEZEYQBZANHFL-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	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.6527
PSA	64.24
MR	131.4
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.6658
PM7_Total_Energy_ev	-5180.65578
PM7_Electronic_Energy_ev	-49491.59242
PM7_Dipole_Debye	2.26517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.798
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	415.21
PM7_COSMO_Volue_cubic_ang	547.1
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	7.798
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	2.4914109115056617
OPENEYE_Name	2-[6-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]hexyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(c2c(c1)OCCO2)N3CCN(CC3)CCCCCCn4c(=O)n5ccccc5n4
Canonical_SMILES	O=c1n(CCCCCCN2CCN(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
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
AuxInfo	1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:14.7992,1.3713,0;13.7935,1.3709,0;15.3073,.5036,0;13.296,.5028,0;14.7998,-.3645,0;13.7941,-.3662,0;;.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;14.8027,-2.1022,0;13.797,-2.1039,0;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;15.3069,-1.2297,0;13.2956,-1.2331,0;15.0477,1.8051,0;13.5427,1.8034,0;15.8073,.5037,0;-.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;15.2726,-2.2731,0;14.7164,-2.5947,0;13.8842,-2.5963,0;13.3271,-2.2748,0;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	CHEMBL5189101_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189101_p0.sdf