CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102599_p7_t0 (2748)

Formula C₁₈H₂₁N₆

MW 321.4

InChIKey FLGOCJKEWNMJFU-IGCPRBDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.406

PSA 62.14

MR 101.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.75443

PM7_Total_Energy_ev -3603.88684

PM7_Electronic_Energy_ev -28367.77602

PM7_Dipole_Debye 9.7151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.109

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 350.53

PM7_COSMO_Volue_cubic_ang 393.03

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 12.109

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -7.7995

PM7_Electronigativity_ev 7.7995

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 7.057918581041884

OPENEYE_Name 4-[4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazin-4-ium-1-yl]pyrimidine

SMILES c1ccc(cc1)c2nc(c[nH]2)C[NH+]3CCN(CC3)c4ccncn4

Canonical_SMILES c1ccc(cc1)c1[nH]cc(n1)C[NH+]1CCN(CC1)c1ccncn1

InChI 1/C18H20N6/c1-2-4-15(5-3-1)18-20-12-16(22-18)13-23-8-10-24(11-9-23)17-6-7-19-14-21-17/h1-7,12,14H,8-11,13H2,(H,20,22)/p+1/fC18H21N6/h20,23H/q+1

InChI_3D 1S/C18H20N6/c1-2-4-15(5-3-1)18-20-12-16(22-18)13-23-8-10-24(11-9-23)17-6-7-19-14-21-17/h1-7,12,14H,8-11,13H2,(H,20,22)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,17,14,15,8,18,9,10,11,12,13,19,22,20,21,24,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;d8;s6;s10;;;s14;s15;s11;s7d9;s9d12;s11d13;s8s13;s12s14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;/rC:3.4657,-10.1161,0;2.5648,-9.682,0;4.2954,-9.5577,0;2.4928,-8.6794,0;4.2233,-8.5551,0;;0,1.0051,0;3.6367,-5.5407,0;1.7348,1.0051,0;3.3216,-8.1108,0;2.6391,-5.611,0;.8674,-.4976,0;3.25,-7.1134,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;1.9949,-4.8462,0;.8674,1.5126,0;1.7348,0,0;2.4,-6.5835,0;4.0176,-6.4656,0;.8674,-1.4976,0;.8674,-3.5078,0;3.5016,-10.6148,0;2.1512,-9.963,0;4.7449,-9.7766,0;2.0423,-8.4624,0;4.6381,-8.2759,0;-.4327,-.2506,0;-.4337,1.2538,0;3.9001,-5.1157,0;2.1685,1.2538,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;1.6125,-5.1683,0;2.3773,-4.5241,0;4.5033,-6.5842,0;.5453,-3.8902,0;

Duplicates CHEMBL102599_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p7_t0.sdf

Formula	C₁₈H₂₁N₆
MW	321.4
InChIKey	FLGOCJKEWNMJFU-IGCPRBDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.406
PSA	62.14
MR	101.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.75443
PM7_Total_Energy_ev	-3603.88684
PM7_Electronic_Energy_ev	-28367.77602
PM7_Dipole_Debye	9.7151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.109
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	350.53
PM7_COSMO_Volue_cubic_ang	393.03
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	12.109
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-7.7995
PM7_Electronigativity_ev	7.7995
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	7.057918581041884
OPENEYE_Name	4-[4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
SMILES	c1ccc(cc1)c2nc(c[nH]2)C[NH+]3CCN(CC3)c4ccncn4
Canonical_SMILES	c1ccc(cc1)c1[nH]cc(n1)C[NH+]1CCN(CC1)c1ccncn1
InChI	1/C18H20N6/c1-2-4-15(5-3-1)18-20-12-16(22-18)13-23-8-10-24(11-9-23)17-6-7-19-14-21-17/h1-7,12,14H,8-11,13H2,(H,20,22)/p+1/fC18H21N6/h20,23H/q+1
InChI_3D	1S/C18H20N6/c1-2-4-15(5-3-1)18-20-12-16(22-18)13-23-8-10-24(11-9-23)17-6-7-19-14-21-17/h1-7,12,14H,8-11,13H2,(H,20,22)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,17,14,15,8,18,9,10,11,12,13,19,22,20,21,24,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;d8;s6;s10;;;s14;s15;s11;s7d9;s9d12;s11d13;s8s13;s12s14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s24;/rC:3.4657,-10.1161,0;2.5648,-9.682,0;4.2954,-9.5577,0;2.4928,-8.6794,0;4.2233,-8.5551,0;;0,1.0051,0;3.6367,-5.5407,0;1.7348,1.0051,0;3.3216,-8.1108,0;2.6391,-5.611,0;.8674,-.4976,0;3.25,-7.1134,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;1.9949,-4.8462,0;.8674,1.5126,0;1.7348,0,0;2.4,-6.5835,0;4.0176,-6.4656,0;.8674,-1.4976,0;.8674,-3.5078,0;3.5016,-10.6148,0;2.1512,-9.963,0;4.7449,-9.7766,0;2.0423,-8.4624,0;4.6381,-8.2759,0;-.4327,-.2506,0;-.4337,1.2538,0;3.9001,-5.1157,0;2.1685,1.2538,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;1.6125,-5.1683,0;2.3773,-4.5241,0;4.5033,-6.5842,0;.5453,-3.8902,0;
Duplicates	CHEMBL102599_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p7_t0.sdf