CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108871 (9491)

Formula C₂₆H₂₄N₄

MW 392.5

InChIKey MAHXZUVVUPQEIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.4718

PSA 49.84

MR 127.951

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.23669

PM7_Total_Energy_ev -4261.14545

PM7_Electronic_Energy_ev -37482.25811

PM7_Dipole_Debye 4.64671

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 422.83

PM7_COSMO_Volue_cubic_ang 487.26

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -3.9945

PM7_Electronigativity_ev 3.9945

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.0266772831195223

OPENEYE_Name 2,8-bis(3-pyridylmethyl)-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine

SMILES c1cc(cnc1)Cc2ccc3c(c2)CNc4ccc(cc4CN3)Cc5cccnc5

Canonical_SMILES c1ccc(cn1)Cc1ccc2c(c1)CNc1c(CN2)cc(cc1)Cc1cccnc1

InChI 1/C26H24N4/c1-3-21(15-27-9-1)11-19-5-7-25-23(13-19)17-29-26-8-6-20(14-24(26)18-30-25)12-22-4-2-10-28-16-22/h1-10,13-16,29-30H,11-12,17-18H2

InChI_3D 1S/C26H24N4/c1-3-21(15-27-9-1)11-19-5-7-25-23(13-19)17-29-26-8-6-20(14-24(26)18-30-25)12-22-4-2-10-28-16-22/h1-10,13-16,29-30H,11-12,17-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,25,26,9,10,13,14,23,24,17,18,19,20,15,16,21,22,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1;s2;;;s9;s10;s5d9;s6d10;s3d13;s4d14;s7d15;s8d16;s15;s16;s17s19;s18s20;d11s13;d12s14;s21s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:-2.61,-2.4907,0;8.4792,3.5234,0;-1.7436,-1.9913,0;7.6173,3.0162,0;.0051,1.0055,0;5.897,.0036,0;.8737,1.5067,0;5.0279,-.5007,0;.8636,-.5044,0;5.0178,1.5104,0;-3.4787,-1.9849,0;9.3524,3.0256,0;-2.6058,-.4855,0;8.4932,1.5183,0;1.7368,-.0103,0;4.1543,1.0004,0;;5.8919,1.0092,0;-1.7371,-.9912,0;7.6199,2.0162,0;1.7427,.9968,0;4.1594,-.0051,0;2.4429,-.7212,0;3.4382,1.7165,0;-.8685,-.4956,0;6.7559,1.5127,0;-3.481,-.9798,0;9.3639,2.0205,0;2.4326,1.7216,0;3.4484,-.7212,0;-2.611,-2.9907,0;8.4757,4.0234,0;-1.3115,-2.2428,0;7.183,3.2638,0;-.4272,1.2567,0;6.3309,-.2448,0;.8755,2.0067,0;5.0297,-1.0007,0;.8602,-1.0044,0;5.0146,2.0104,0;-3.9119,-2.2347,0;9.7833,3.2793,0;-2.6025,.0145,0;8.4944,1.0183,0;2.5718,-1.2043,0;2.0093,-.9702,0;3.3104,2.1999,0;3.8716,1.9658,0;-.6207,-.9299,0;-1.1163,-.0614,0;6.5042,1.9447,0;7.0076,1.0807,0;2.2367,2.1816,0;3.6406,-1.1828,0;

Duplicates CHEMBL108871

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108871.sdf

Formula	C₂₆H₂₄N₄
MW	392.5
InChIKey	MAHXZUVVUPQEIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.4718
PSA	49.84
MR	127.951
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.23669
PM7_Total_Energy_ev	-4261.14545
PM7_Electronic_Energy_ev	-37482.25811
PM7_Dipole_Debye	4.64671
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	422.83
PM7_COSMO_Volue_cubic_ang	487.26
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-3.9945
PM7_Electronigativity_ev	3.9945
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.0266772831195223
OPENEYE_Name	2,8-bis(3-pyridylmethyl)-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
SMILES	c1cc(cnc1)Cc2ccc3c(c2)CNc4ccc(cc4CN3)Cc5cccnc5
Canonical_SMILES	c1ccc(cn1)Cc1ccc2c(c1)CNc1c(CN2)cc(cc1)Cc1cccnc1
InChI	1/C26H24N4/c1-3-21(15-27-9-1)11-19-5-7-25-23(13-19)17-29-26-8-6-20(14-24(26)18-30-25)12-22-4-2-10-28-16-22/h1-10,13-16,29-30H,11-12,17-18H2
InChI_3D	1S/C26H24N4/c1-3-21(15-27-9-1)11-19-5-7-25-23(13-19)17-29-26-8-6-20(14-24(26)18-30-25)12-22-4-2-10-28-16-22/h1-10,13-16,29-30H,11-12,17-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,25,26,9,10,13,14,23,24,17,18,19,20,15,16,21,22,27,28,30,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1;s2;;;s9;s10;s5d9;s6d10;s3d13;s4d14;s7d15;s8d16;s15;s16;s17s19;s18s20;d11s13;d12s14;s21s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:-2.61,-2.4907,0;8.4792,3.5234,0;-1.7436,-1.9913,0;7.6173,3.0162,0;.0051,1.0055,0;5.897,.0036,0;.8737,1.5067,0;5.0279,-.5007,0;.8636,-.5044,0;5.0178,1.5104,0;-3.4787,-1.9849,0;9.3524,3.0256,0;-2.6058,-.4855,0;8.4932,1.5183,0;1.7368,-.0103,0;4.1543,1.0004,0;;5.8919,1.0092,0;-1.7371,-.9912,0;7.6199,2.0162,0;1.7427,.9968,0;4.1594,-.0051,0;2.4429,-.7212,0;3.4382,1.7165,0;-.8685,-.4956,0;6.7559,1.5127,0;-3.481,-.9798,0;9.3639,2.0205,0;2.4326,1.7216,0;3.4484,-.7212,0;-2.611,-2.9907,0;8.4757,4.0234,0;-1.3115,-2.2428,0;7.183,3.2638,0;-.4272,1.2567,0;6.3309,-.2448,0;.8755,2.0067,0;5.0297,-1.0007,0;.8602,-1.0044,0;5.0146,2.0104,0;-3.9119,-2.2347,0;9.7833,3.2793,0;-2.6025,.0145,0;8.4944,1.0183,0;2.5718,-1.2043,0;2.0093,-.9702,0;3.3104,2.1999,0;3.8716,1.9658,0;-.6207,-.9299,0;-1.1163,-.0614,0;6.5042,1.9447,0;7.0076,1.0807,0;2.2367,2.1816,0;3.6406,-1.1828,0;
Duplicates	CHEMBL108871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108871.sdf