CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112062_p0_t0 (13188)

Formula C₂₀H₂₄N₆O

MW 364.45

InChIKey WUJREZZAPYQSHZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.0121

PSA 91.97

MR 108.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.73703

PM7_Total_Energy_ev -4190.64439

PM7_Electronic_Energy_ev -35228.73306

PM7_Dipole_Debye 10.38091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 391.28

PM7_COSMO_Volue_cubic_ang 440.26

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 3.3504406987434874

OPENEYE_Name (14~{S})-~{N}-(2-aminoethyl)-14-[2-(dimethylamino)ethyl]-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaene-10-carboxamide

SMILES c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CCN(C)C)C(=O)NCCN

Canonical_SMILES NCCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCN(C)C

InChI 1/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)/f/h22H

InChI_3D 1S/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)

AuxInfo 1/1/N:15,16,1,2,3,5,4,6,19,20,18,17,7,9,10,12,8,11,13,14,24,25,21,22,26,23,27/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;s17;;s19;s10d11;s13;s12s17s22;s19;s14s20;s15s16s18;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s24;s25;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;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;4.3472,-1.5018,0;6.2458,5.5856,0;7.4614,4.3518,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2106,-4.0027,0;5.2117,-3.0027,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;5.2096,-5.0027,0;5.2127,-2.0027,0;6.4974,4.6178,0;3.4806,-2.0009,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;5.7619,5.4598,0;6.1199,6.0695,0;6.7297,5.7114,0;7.5944,4.8338,0;7.3284,3.8698,0;7.9434,4.2189,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;5.7106,-4.0032,0;4.7106,-4.0022,0;4.7117,-3.0022,0;5.7117,-3.0032,0;2.2535,2.878,0;5.6423,-5.2531,0;4.7763,-5.2522,0;5.646,-1.7531,0;

Duplicates CHEMBL112062_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t0.sdf

Formula	C₂₀H₂₄N₆O
MW	364.45
InChIKey	WUJREZZAPYQSHZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.0121
PSA	91.97
MR	108.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.73703
PM7_Total_Energy_ev	-4190.64439
PM7_Electronic_Energy_ev	-35228.73306
PM7_Dipole_Debye	10.38091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	391.28
PM7_COSMO_Volue_cubic_ang	440.26
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	3.3504406987434874
OPENEYE_Name	(14~{S})-~{N}-(2-aminoethyl)-14-[2-(dimethylamino)ethyl]-8,14,15-triazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,8,10,12-heptaene-10-carboxamide
SMILES	c1ccc2c(c1)c3c4c(n2)c(ccc4N(N3)CCN(C)C)C(=O)NCCN
Canonical_SMILES	NCCNC(=O)c1ccc2c3c1nc1ccccc1c3[nH]n2CCN(C)C
InChI	1/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)/f/h22H
InChI_3D	1S/C20H24N6O/c1-25(2)11-12-26-16-8-7-14(20(27)22-10-9-21)18-17(16)19(24-26)13-5-3-4-6-15(13)23-18/h3-8,24H,9-12,21H2,1-2H3,(H,22,27)
AuxInfo	1/1/N:15,16,1,2,3,5,4,6,19,20,18,17,7,9,10,12,8,11,13,14,24,25,21,22,26,23,27/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;d3;;d4;d5s7;s8s9;d6s8;s7d8;s9;;;;s17;;s19;s10d11;s13;s12s17s22;s19;s14s20;s15s16s18;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s24;s25;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;.8691,-.4983,0;5.2226,1.0098,0;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;4.3472,-1.5018,0;6.2458,5.5856,0;7.4614,4.3518,0;5.0728,3.2141,0;5.7851,3.9159,0;5.2106,-4.0027,0;5.2117,-3.0027,0;2.6073,-.4996,0;2.6058,2.5232,0;4.3605,2.5122,0;5.2096,-5.0027,0;5.2127,-2.0027,0;6.4974,4.6178,0;3.4806,-2.0009,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;.8689,-.9983,0;5.6544,1.2619,0;5.7619,5.4598,0;6.1199,6.0695,0;6.7297,5.7114,0;7.5944,4.8338,0;7.3284,3.8698,0;7.9434,4.2189,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;5.7106,-4.0032,0;4.7106,-4.0022,0;4.7117,-3.0022,0;5.7117,-3.0032,0;2.2535,2.878,0;5.6423,-5.2531,0;4.7763,-5.2522,0;5.646,-1.7531,0;
Duplicates	CHEMBL112062_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112062_p0_t0.sdf