CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108198 (8760)

Formula C₂₇H₂₄N₄

MW 404.51

InChIKey HKPGMDPRVGQPOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.0859

PSA 32.26

MR 130.833

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.59256

PM7_Total_Energy_ev -4383.99277

PM7_Electronic_Energy_ev -39761.21793

PM7_Dipole_Debye 1.60169

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 426.09

PM7_COSMO_Volue_cubic_ang 495.92

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.247624147625314

OPENEYE_Name (1~{S},9~{S})-5,13-bis(3-pyridylmethyl)-1,9-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2(7),3,5,10(15),11,13-hexaene

SMILES c1cc(cnc1)Cc2ccc3c(c2)CN4c5ccc(cc5CN3C4)Cc6cccnc6

Canonical_SMILES c1ccc(cn1)Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)Cc1cccnc1

InChI 1/C27H24N4/c1-3-22(15-28-9-1)11-20-5-7-26-24(13-20)17-30-19-31(26)18-25-14-21(6-8-27(25)30)12-23-4-2-10-29-16-23/h1-10,13-16H,11-12,17-19H2

InChI_3D 1S/C27H24N4/c1-3-22(15-28-9-1)11-20-5-7-26-24(13-20)17-30-19-31(26)18-25-14-21(6-8-27(25)30)12-23-4-2-10-29-16-23/h1-10,13-16H,11-12,17-19H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,26,27,9,10,13,14,23,24,25,17,18,19,20,15,16,21,22,28,29,31,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1;s2;;;s9;s10;s5d9;s6d10;s3d13;s4d14;s7d15;s8d16;s15;s16;;s17s19;s18s20;d11s13;d12s14;s21s24s25;s22s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.5024,-.865,0;9.6316,2.6605,0;-2.5024,-.862,0;8.6316,2.6501,0;.5159,-.8934,0;5.6156,2.655,0;1.5496,-.8954,0;4.5867,2.6493,0;.5179,.8914,0;5.6268,.8787,0;-4.0052,.0054,0;10.1407,1.7938,0;-2.5027,.8731,0;8.6447,.915,0;1.5438,.8915,0;4.6057,.871,0;;6.1356,1.7696,0;-2,.0027,0;8.1356,1.7817,0;2.0598,-.0019,0;4.0856,1.7563,0;2.0494,1.7695,0;4.0852,-.0094,0;3.5826,.8787,0;-1,.0013,0;7.1356,1.7757,0;-3.5078,.8789,0;9.6498,.9166,0;3.0853,.0033,0;3.0749,1.7695,0;-3.7518,-1.2984,0;9.8777,3.0957,0;-2.2524,-1.295,0;8.3783,3.0812,0;.2655,-1.3262,0;5.8628,3.0896,0;1.8002,-1.3281,0;4.3329,3.0801,0;.2685,1.3247,0;5.8794,.4472,0;-4.5052,.0039,0;10.6407,1.799,0;-2.2515,1.3054,0;8.3967,.4808,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.9661,1.1996,0;3.9665,.5584,0;-1.0007,-.4987,0;-.9993,.5013,0;7.1326,2.2756,0;7.1386,1.2757,0;

Duplicates CHEMBL108198

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108198.sdf

Formula	C₂₇H₂₄N₄
MW	404.51
InChIKey	HKPGMDPRVGQPOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.0859
PSA	32.26
MR	130.833
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.59256
PM7_Total_Energy_ev	-4383.99277
PM7_Electronic_Energy_ev	-39761.21793
PM7_Dipole_Debye	1.60169
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	426.09
PM7_COSMO_Volue_cubic_ang	495.92
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.247624147625314
OPENEYE_Name	(1~{S},9~{S})-5,13-bis(3-pyridylmethyl)-1,9-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILES	c1cc(cnc1)Cc2ccc3c(c2)CN4c5ccc(cc5CN3C4)Cc6cccnc6
Canonical_SMILES	c1ccc(cn1)Cc1ccc2c(c1)CN1CN2Cc2c1ccc(c2)Cc1cccnc1
InChI	1/C27H24N4/c1-3-22(15-28-9-1)11-20-5-7-26-24(13-20)17-30-19-31(26)18-25-14-21(6-8-27(25)30)12-23-4-2-10-29-16-23/h1-10,13-16H,11-12,17-19H2
InChI_3D	1S/C27H24N4/c1-3-22(15-28-9-1)11-20-5-7-26-24(13-20)17-30-19-31(26)18-25-14-21(6-8-27(25)30)12-23-4-2-10-29-16-23/h1-10,13-16H,11-12,17-19H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,26,27,9,10,13,14,23,24,25,17,18,19,20,15,16,21,22,28,29,31,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1;s2;;;s9;s10;s5d9;s6d10;s3d13;s4d14;s7d15;s8d16;s15;s16;;s17s19;s18s20;d11s13;d12s14;s21s24s25;s22s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-3.5024,-.865,0;9.6316,2.6605,0;-2.5024,-.862,0;8.6316,2.6501,0;.5159,-.8934,0;5.6156,2.655,0;1.5496,-.8954,0;4.5867,2.6493,0;.5179,.8914,0;5.6268,.8787,0;-4.0052,.0054,0;10.1407,1.7938,0;-2.5027,.8731,0;8.6447,.915,0;1.5438,.8915,0;4.6057,.871,0;;6.1356,1.7696,0;-2,.0027,0;8.1356,1.7817,0;2.0598,-.0019,0;4.0856,1.7563,0;2.0494,1.7695,0;4.0852,-.0094,0;3.5826,.8787,0;-1,.0013,0;7.1356,1.7757,0;-3.5078,.8789,0;9.6498,.9166,0;3.0853,.0033,0;3.0749,1.7695,0;-3.7518,-1.2984,0;9.8777,3.0957,0;-2.2524,-1.295,0;8.3783,3.0812,0;.2655,-1.3262,0;5.8628,3.0896,0;1.8002,-1.3281,0;4.3329,3.0801,0;.2685,1.3247,0;5.8794,.4472,0;-4.5052,.0039,0;10.6407,1.799,0;-2.2515,1.3054,0;8.3967,.4808,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.9661,1.1996,0;3.9665,.5584,0;-1.0007,-.4987,0;-.9993,.5013,0;7.1326,2.2756,0;7.1386,1.2757,0;
Duplicates	CHEMBL108198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108198.sdf