CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103772_p0_t0 (3879)

Formula C₁₈H₂₀N₆

MW 320.4

InChIKey OTVQCHUIPJYASM-PKSOQXRJNA-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 1.43

logP 2.1918

PSA 60.94

MR 100.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.5021

PM7_Total_Energy_ev -3596.36028

PM7_Electronic_Energy_ev -27374.81684

PM7_Dipole_Debye 3.16622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 352.93

PM7_COSMO_Volue_cubic_ang 388.07

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.494325933154428

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

SMILES c1ccc(cc1)c2nc(c[nH]2)CN3CCN(CC3)c4ncccn4

Canonical_SMILES c1ccc(cc1)c1[nH]cc(n1)CN1CCN(CC1)c1ncccn1

InChI 1/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)/f/h21H

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

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,16,17,14,15,9,18,10,11,12,13,19,20,22,21,24,23/E:(2,3)(5,6)(7,8)(9,10)(11,12)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;;d4s5;d9;s10;;;;s14;s15;s11;s7d13;d8s13;s11d12;s9s12;s13s14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:10.6612,3.5074,0;10.0734,2.6983,0;10.2598,4.4233,0;9.0741,2.8063,0;9.2604,4.5312,0;;0,1.0051,0;.8674,-.4976,0;6.1897,4.4917,0;8.6625,3.7233,0;6.081,3.4976,0;7.6683,3.8307,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;6.9952,3.0889,0;7.1677,4.7015,0;2.6023,1.5026,0;4.346,2.5027,0;11.1583,3.4537,0;10.2762,2.2412,0;10.5554,4.8265,0;8.7802,2.4017,0;9.0597,4.9892,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.8185,4.8268,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;5.4623,2.5664,0;4.9648,3.4339,0;7.3711,5.1583,0;

Duplicates CHEMBL103772_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p0_t0.sdf

Formula	C₁₈H₂₀N₆
MW	320.4
InChIKey	OTVQCHUIPJYASM-PKSOQXRJNA-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	1.43
logP	2.1918
PSA	60.94
MR	100.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.5021
PM7_Total_Energy_ev	-3596.36028
PM7_Electronic_Energy_ev	-27374.81684
PM7_Dipole_Debye	3.16622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	352.93
PM7_COSMO_Volue_cubic_ang	388.07
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.494325933154428
OPENEYE_Name	2-[4-[(2-phenyl-1~{H}-imidazol-4-yl)methyl]piperazin-1-yl]pyrimidine
SMILES	c1ccc(cc1)c2nc(c[nH]2)CN3CCN(CC3)c4ncccn4
Canonical_SMILES	c1ccc(cc1)c1[nH]cc(n1)CN1CCN(CC1)c1ncccn1
InChI	1/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,16,17,14,15,9,18,10,11,12,13,19,20,22,21,24,23/E:(2,3)(5,6)(7,8)(9,10)(11,12)(19,20)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;;d4s5;d9;s10;;;;s14;s15;s11;s7d13;d8s13;s11d12;s9s12;s13s14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:10.6612,3.5074,0;10.0734,2.6983,0;10.2598,4.4233,0;9.0741,2.8063,0;9.2604,4.5312,0;;0,1.0051,0;.8674,-.4976,0;6.1897,4.4917,0;8.6625,3.7233,0;6.081,3.4976,0;7.6683,3.8307,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;6.9952,3.0889,0;7.1677,4.7015,0;2.6023,1.5026,0;4.346,2.5027,0;11.1583,3.4537,0;10.2762,2.2412,0;10.5554,4.8265,0;8.7802,2.4017,0;9.0597,4.9892,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.8185,4.8268,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;5.4623,2.5664,0;4.9648,3.4339,0;7.3711,5.1583,0;
Duplicates	CHEMBL103772_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p0_t0.sdf