CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112430_p0_t0 (13627)

Formula C₂₅H₃₂N₆O₂

MW 448.57

InChIKey OTKXDWWZLHVJBA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.4825

PSA 89.42

MR 136.233

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.98294

PM7_Total_Energy_ev -5208.2494

PM7_Electronic_Energy_ev -47947.29011

PM7_Dipole_Debye 11.11556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.823

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 477

PM7_COSMO_Volue_cubic_ang 542.52

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 7.823

PM7_Energy_Gap_ev 6.311

PM7_Global_Hardness_ev 3.1555

PM7_Global_Softness_ev 0.316906987799081

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -0.788875

PM7_Electrophilicity_ev 3.451997504357471

OPENEYE_Name (14~{R})-~{N}-[2-(dimethylamino)ethyl]-4-hydroxy-14-[2-(1-piperidyl)ethyl]-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,3,5,7,9,11,13(16)-heptaene-10-carboxamide

SMILES c1cc2c3c(c1C(=O)NCCN(C)C)nc4ccc(cc4c3NN2CCN5CCCCC5)O

Canonical_SMILES CN(CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CCN1CCCCC1)O)C

InChI 1/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,28,32H,3-5,10-15H2,1-2H3,(H,26,33)/f/h26H

InChI_3D 1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,28,32H,3-5,10-15H2,1-2H3,(H,26,33)

AuxInfo 1/1/N:20,21,15,16,17,4,1,2,3,24,18,19,25,23,22,5,13,8,6,9,11,7,10,12,14,30,26,27,31,29,28,33,32/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;s17;;;;s22;;s24;d9s10;s12;s11s22s27;s18s19s23;s14s24;s20s21s25;d14;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s30;s33;/rC:5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;;.8691,1.5157,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;0,1.007,0;4.3472,-1.5018,0;7.9295,6.0288,0;8.184,5.0617,0;6.9662,6.2976,0;7.4679,4.3562,0;6.2502,5.5921,0;2.611,-5.5,0;4.343,-5.5018,0;5.0728,3.2141,0;5.7851,3.9159,0;3.4796,-3.0009,0;3.4786,-4.0009,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;3.4806,-2.0009,0;3.4775,-5.0009,0;5.2127,-2.0027,0;-.8675,1.5044,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;-.4326,-.2507,0;.8691,2.0157,0;7.9772,6.5265,0;8.4278,6.0692,0;8.6383,5.2705,0;8.4681,4.6503,0;6.5591,6.5878,0;7.1818,6.7487,0;7.876,4.0672,0;7.2551,3.9038,0;5.7947,5.3859,0;5.9673,6.0043,0;2.3614,-5.0667,0;2.8606,-5.9333,0;2.1777,-5.7496,0;4.0926,-5.9346,0;4.5935,-5.069,0;4.7758,-5.7522,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;2.9796,-3.0004,0;3.9796,-3.0014,0;2.9786,-4.0004,0;3.9786,-4.0014,0;2.2535,2.878,0;3.0479,-1.7505,0;-1.2998,1.2531,0;

Duplicates CHEMBL112430_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t0.sdf

Formula	C₂₅H₃₂N₆O₂
MW	448.57
InChIKey	OTKXDWWZLHVJBA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.4825
PSA	89.42
MR	136.233
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.98294
PM7_Total_Energy_ev	-5208.2494
PM7_Electronic_Energy_ev	-47947.29011
PM7_Dipole_Debye	11.11556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.823
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	477
PM7_COSMO_Volue_cubic_ang	542.52
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	7.823
PM7_Energy_Gap_ev	6.311
PM7_Global_Hardness_ev	3.1555
PM7_Global_Softness_ev	0.316906987799081
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-0.788875
PM7_Electrophilicity_ev	3.451997504357471
OPENEYE_Name	(14~{R})-~{N}-[2-(dimethylamino)ethyl]-4-hydroxy-14-[2-(1-piperidyl)ethyl]-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,3,5,7,9,11,13(16)-heptaene-10-carboxamide
SMILES	c1cc2c3c(c1C(=O)NCCN(C)C)nc4ccc(cc4c3NN2CCN5CCCCC5)O
Canonical_SMILES	CN(CCNC(=O)c1ccc2c3c1nc1ccc(cc1c3[nH]n2CCN1CCCCC1)O)C
InChI	1/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,28,32H,3-5,10-15H2,1-2H3,(H,26,33)/f/h26H
InChI_3D	1S/C25H32N6O2/c1-29(2)13-10-26-25(33)18-7-9-21-22-23(18)27-20-8-6-17(32)16-19(20)24(22)28-31(21)15-14-30-11-4-3-5-12-30/h6-9,16,28,32H,3-5,10-15H2,1-2H3,(H,26,33)
AuxInfo	1/1/N:20,21,15,16,17,4,1,2,3,24,18,19,25,23,22,5,13,8,6,9,11,7,10,12,14,30,26,27,31,29,28,33,32/E:(1,2)(4,5)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;d6s7;s4d5;s8;;s15;s15;s16;s17;;;;s22;;s24;d9s10;s12;s11s22s27;s18s19s23;s14s24;s20s21s25;d14;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s30;s33;/rC:5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;;.8691,1.5157,0;1.7382,1.007,0;3.4778,1.0036,0;4.3482,-.5018,0;1.7395,0,0;3.4786,-.0002,0;4.3519,1.5015,0;2.6048,1.5144,0;0,1.007,0;4.3472,-1.5018,0;7.9295,6.0288,0;8.184,5.0617,0;6.9662,6.2976,0;7.4679,4.3562,0;6.2502,5.5921,0;2.611,-5.5,0;4.343,-5.5018,0;5.0728,3.2141,0;5.7851,3.9159,0;3.4796,-3.0009,0;3.4786,-4.0009,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;3.4806,-2.0009,0;3.4775,-5.0009,0;5.2127,-2.0027,0;-.8675,1.5044,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;-.4326,-.2507,0;.8691,2.0157,0;7.9772,6.5265,0;8.4278,6.0692,0;8.6383,5.2705,0;8.4681,4.6503,0;6.5591,6.5878,0;7.1818,6.7487,0;7.876,4.0672,0;7.2551,3.9038,0;5.7947,5.3859,0;5.9673,6.0043,0;2.3614,-5.0667,0;2.8606,-5.9333,0;2.1777,-5.7496,0;4.0926,-5.9346,0;4.5935,-5.069,0;4.7758,-5.7522,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;2.9796,-3.0004,0;3.9796,-3.0014,0;2.9786,-4.0004,0;3.9786,-4.0014,0;2.2535,2.878,0;3.0479,-1.7505,0;-1.2998,1.2531,0;
Duplicates	CHEMBL112430_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112430_p0_t0.sdf