CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102599_p0_t0 (2747)

Formula C₁₈H₂₀N₆

MW 320.4

InChIKey FLGOCJKEWNMJFU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.1918

PSA 60.94

MR 100.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.47988

PM7_Total_Energy_ev -3596.44594

PM7_Electronic_Energy_ev -27365.47926

PM7_Dipole_Debye 6.03905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 352.57

PM7_COSMO_Volue_cubic_ang 387.85

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.5935188378800627

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

SMILES c1ccc(cc1)c2nc(c[nH]2)CN3CCN(CC3)c4ccncn4

Canonical_SMILES c1ccc(cc1)c1[nH]cc(n1)CN1CCN(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)/f/h20H

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)

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:44nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.4028,-9.4859,0;-1.8122,-8.5735,0;-.4086,-9.5933,0;-1.2214,-7.7602,0;.1823,-8.78,0;;0,1.0051,0;1.6757,-6.0967,0;1.7348,1.0051,0;-.2212,-7.8594,0;.8674,-5.5078,0;.8674,-.4976,0;.3666,-7.0504,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;.8674,-4.5078,0;.8674,1.5126,0;1.7348,0,0;.058,-6.0975,0;1.3711,-7.0494,0;.8674,-1.4976,0;.8674,-3.5078,0;-1.6967,-9.8904,0;-2.3096,-8.5219,0;-.2059,-10.0503,0;-1.4261,-7.3041,0;.6794,-8.8338,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1509,-5.9414,0;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;.3674,-4.5078,0;1.3674,-4.5078,0;1.6661,-7.4531,0;

Duplicates CHEMBL102599_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p0_t0.sdf

Formula	C₁₈H₂₀N₆
MW	320.4
InChIKey	FLGOCJKEWNMJFU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.1918
PSA	60.94
MR	100.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.47988
PM7_Total_Energy_ev	-3596.44594
PM7_Electronic_Energy_ev	-27365.47926
PM7_Dipole_Debye	6.03905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	352.57
PM7_COSMO_Volue_cubic_ang	387.85
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.5935188378800627
OPENEYE_Name	4-[4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazin-1-yl]pyrimidine
SMILES	c1ccc(cc1)c2nc(c[nH]2)CN3CCN(CC3)c4ccncn4
Canonical_SMILES	c1ccc(cc1)c1[nH]cc(n1)CN1CCN(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)/f/h20H
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)
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:44nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.4028,-9.4859,0;-1.8122,-8.5735,0;-.4086,-9.5933,0;-1.2214,-7.7602,0;.1823,-8.78,0;;0,1.0051,0;1.6757,-6.0967,0;1.7348,1.0051,0;-.2212,-7.8594,0;.8674,-5.5078,0;.8674,-.4976,0;.3666,-7.0504,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;.8674,-4.5078,0;.8674,1.5126,0;1.7348,0,0;.058,-6.0975,0;1.3711,-7.0494,0;.8674,-1.4976,0;.8674,-3.5078,0;-1.6967,-9.8904,0;-2.3096,-8.5219,0;-.2059,-10.0503,0;-1.4261,-7.3041,0;.6794,-8.8338,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1509,-5.9414,0;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;.3674,-4.5078,0;1.3674,-4.5078,0;1.6661,-7.4531,0;
Duplicates	CHEMBL102599_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102599_p0_t0.sdf