CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103772_p7_t0 (3880)

Formula C₁₈H₂₁N₆

MW 321.4

InChIKey OTVQCHUIPJYASM-ZMJXFOHFNA-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 1.43

logP 2.406

PSA 62.14

MR 101.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 250.69319

PM7_Total_Energy_ev -3603.89165

PM7_Electronic_Energy_ev -28387.11968

PM7_Dipole_Debye 6.43993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.859

PM7_LUMO_Energy_ev -3.405

PM7_COSMO_Area_square_ang 351.06

PM7_COSMO_Volue_cubic_ang 392.64

PM7_Electron_Affinity_ev 3.405

PM7_Ionization_Energy_ev 11.859

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -7.632

PM7_Electronigativity_ev 7.632

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 6.889924769339958

OPENEYE_Name 2-[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)c4ncccn4

Canonical_SMILES c1ccc(cc1)c1[nH]cc(n1)C[NH+]1CCN(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)/p+1/fC18H21N6/h21,23H/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:8.7858,8.0442,0;8.8575,7.0468,0;7.8887,8.4861,0;8.0236,6.4855,0;7.0548,7.9248,0;;0,1.0051,0;.8674,-.4976,0;4.7318,5.9162,0;7.1181,6.9216,0;5.2891,5.0859,0;6.2885,6.3632,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;6.2516,5.3623,0;5.3446,6.7068,0;2.6023,1.5026,0;4.346,2.5027,0;9.2006,8.3234,0;9.307,6.8278,0;7.855,8.9849,0;8.0595,5.9868,0;6.6063,8.1457,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.2321,5.9333,0;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;5.4158,3.9751,0;4.4765,4.318,0;5.2059,7.1872,0;4.838,2.4135,0;

Duplicates CHEMBL103772_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p7_t0.sdf

Formula	C₁₈H₂₁N₆
MW	321.4
InChIKey	OTVQCHUIPJYASM-ZMJXFOHFNA-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	1.43
logP	2.406
PSA	62.14
MR	101.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	250.69319
PM7_Total_Energy_ev	-3603.89165
PM7_Electronic_Energy_ev	-28387.11968
PM7_Dipole_Debye	6.43993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.859
PM7_LUMO_Energy_ev	-3.405
PM7_COSMO_Area_square_ang	351.06
PM7_COSMO_Volue_cubic_ang	392.64
PM7_Electron_Affinity_ev	3.405
PM7_Ionization_Energy_ev	11.859
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-7.632
PM7_Electronigativity_ev	7.632
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	6.889924769339958
OPENEYE_Name	2-[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)c4ncccn4
Canonical_SMILES	c1ccc(cc1)c1[nH]cc(n1)C[NH+]1CCN(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)/p+1/fC18H21N6/h21,23H/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCCCCNNNNNN+HHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:8.7858,8.0442,0;8.8575,7.0468,0;7.8887,8.4861,0;8.0236,6.4855,0;7.0548,7.9248,0;;0,1.0051,0;.8674,-.4976,0;4.7318,5.9162,0;7.1181,6.9216,0;5.2891,5.0859,0;6.2885,6.3632,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;4.9462,4.1465,0;.8674,1.5126,0;1.7348,0,0;6.2516,5.3623,0;5.3446,6.7068,0;2.6023,1.5026,0;4.346,2.5027,0;9.2006,8.3234,0;9.307,6.8278,0;7.855,8.9849,0;8.0595,5.9868,0;6.6063,8.1457,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.2321,5.9333,0;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;5.4158,3.9751,0;4.4765,4.318,0;5.2059,7.1872,0;4.838,2.4135,0;
Duplicates	CHEMBL103772_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103772_p7_t0.sdf