CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111156 (12116)

Formula C₂₅H₂₀N₄

MW 376.46

InChIKey SRMNXICVIUWSSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 0

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 4.61

logP 5.2383

PSA 32.26

MR 122.799

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.65282

PM7_Total_Energy_ev -4084.0754

PM7_Electronic_Energy_ev -34564.17768

PM7_Dipole_Debye 3.70778

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 390.97

PM7_COSMO_Volue_cubic_ang 447.18

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.604920936997153

OPENEYE_Name (1~{S},9~{S})-5,13-bis(3-pyridyl)-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)c2ccc3c(c2)CN4c5ccc(cc5CN3C4)c6cccnc6

Canonical_SMILES c1ccc(cn1)c1ccc2c(c1)CN1CN2Cc2c1ccc(c2)c1cccnc1

InChI 1/C25H20N4/c1-3-20(13-26-9-1)18-5-7-24-22(11-18)15-28-17-29(24)16-23-12-19(6-8-25(23)28)21-4-2-10-27-14-21/h1-14H,15-17H2

InChI_3D 1S/C25H20N4/c1-3-20(13-26-9-1)18-5-7-24-22(11-18)15-28-17-29(24)16-23-12-19(6-8-25(23)28)21-4-2-10-27-14-21/h1-14H,15-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,23,24,25,15,16,17,18,19,20,21,22,26,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1;s2;;;s5d9;s6d10;s3d13s15;s4d14s16;s9;s10;s7d19;s8d20;s19;s20;;d11s13;d12s14;s21s24s25;s22s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;/rC:-2.5024,-.8664,0;8.6316,2.6544,0;-1.5024,-.8633,0;7.6316,2.644,0;.5159,-.8934,0;5.6156,2.655,0;1.5496,-.8954,0;4.5867,2.6493,0;.5179,.8914,0;5.6268,.8787,0;-3.0052,.0041,0;9.1407,1.7877,0;-1.5027,.8718,0;7.6447,.9089,0;;6.1356,1.7696,0;-1,.0013,0;7.1356,1.7757,0;1.5438,.8915,0;4.6057,.871,0;2.0598,-.0019,0;4.0856,1.7563,0;2.0494,1.7695,0;4.0852,-.0094,0;3.5826,.8787,0;-2.5078,.8776,0;8.6499,.9105,0;3.0853,.0033,0;3.0749,1.7695,0;-2.7518,-1.2998,0;8.8777,3.0897,0;-1.2524,-1.2963,0;7.3784,3.0751,0;.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;-3.5052,.0026,0;9.6407,1.7929,0;-1.2515,1.3041,0;7.3967,.4748,0;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;

Duplicates CHEMBL111156

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111156.sdf

Formula	C₂₅H₂₀N₄
MW	376.46
InChIKey	SRMNXICVIUWSSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	0
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	4.61
logP	5.2383
PSA	32.26
MR	122.799
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.65282
PM7_Total_Energy_ev	-4084.0754
PM7_Electronic_Energy_ev	-34564.17768
PM7_Dipole_Debye	3.70778
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	390.97
PM7_COSMO_Volue_cubic_ang	447.18
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.604920936997153
OPENEYE_Name	(1~{S},9~{S})-5,13-bis(3-pyridyl)-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)c2ccc3c(c2)CN4c5ccc(cc5CN3C4)c6cccnc6
Canonical_SMILES	c1ccc(cn1)c1ccc2c(c1)CN1CN2Cc2c1ccc(c2)c1cccnc1
InChI	1/C25H20N4/c1-3-20(13-26-9-1)18-5-7-24-22(11-18)15-28-17-29(24)16-23-12-19(6-8-25(23)28)21-4-2-10-27-14-21/h1-14H,15-17H2
InChI_3D	1S/C25H20N4/c1-3-20(13-26-9-1)18-5-7-24-22(11-18)15-28-17-29(24)16-23-12-19(6-8-25(23)28)21-4-2-10-27-14-21/h1-14H,15-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,23,24,25,15,16,17,18,19,20,21,22,26,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1;s2;;;s5d9;s6d10;s3d13s15;s4d14s16;s9;s10;s7d19;s8d20;s19;s20;;d11s13;d12s14;s21s24s25;s22s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;/rC:-2.5024,-.8664,0;8.6316,2.6544,0;-1.5024,-.8633,0;7.6316,2.644,0;.5159,-.8934,0;5.6156,2.655,0;1.5496,-.8954,0;4.5867,2.6493,0;.5179,.8914,0;5.6268,.8787,0;-3.0052,.0041,0;9.1407,1.7877,0;-1.5027,.8718,0;7.6447,.9089,0;;6.1356,1.7696,0;-1,.0013,0;7.1356,1.7757,0;1.5438,.8915,0;4.6057,.871,0;2.0598,-.0019,0;4.0856,1.7563,0;2.0494,1.7695,0;4.0852,-.0094,0;3.5826,.8787,0;-2.5078,.8776,0;8.6499,.9105,0;3.0853,.0033,0;3.0749,1.7695,0;-2.7518,-1.2998,0;8.8777,3.0897,0;-1.2524,-1.2963,0;7.3784,3.0751,0;.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;-3.5052,.0026,0;9.6407,1.7929,0;-1.2515,1.3041,0;7.3967,.4748,0;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;
Duplicates	CHEMBL111156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111156.sdf