CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110136_p0 (10932)

Formula C₁₇H₁₉N₅

MW 293.37

InChIKey RMIQBLNIGZBTHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.4383

PSA 45.15

MR 93.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.78687

PM7_Total_Energy_ev -3272.95651

PM7_Electronic_Energy_ev -22929.1102

PM7_Dipole_Debye 3.09643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 343.74

PM7_COSMO_Volue_cubic_ang 363.04

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.6732495143863058

OPENEYE_Name 2-[4-[4-(3-pyridyl)but-3-ynyl]piperazin-1-yl]pyrimidine

SMILES C(#CCCN1CCN(CC1)c2ncccn2)c3cccnc3

Canonical_SMILES c1ccc(cn1)C#CCCN1CCN(CC1)c1ncccn1

InChI 1/C17H19N5/c1(5-16-6-3-7-18-15-16)2-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17/h3-4,6-9,15H,2,10-14H2

InChI_3D 1S/C17H19N5/c1(5-16-6-3-7-18-15-16)2-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17/h3-4,6-9,15H,2,10-14H2

AuxInfo 1/0/N:2,16,3,5,1,4,6,7,8,17,14,15,12,13,9,10,11,18,19,20,22,21/E:(8,9)(11,12)(13,14)(19,20)/rA:41nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;d5;s5;;s1s4d9;;;;s12;s13;s2;s16;d6s9;s7d11;d8s11;s11s12s13;s14s15s17;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;9.538,-4.515,0;-.8675,1.5027,0;8.6683,-5.0188,0;9.5338,-3.515,0;.8675,1.5027,0;.8675,.4975,0;7.7987,-3.5177,0;6.0681,-3.5175,0;6.9376,-2.0164,0;5.1983,-3.0137,0;6.0679,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;7.7944,-4.5226,0;8.6684,-3.0139,0;6.9334,-3.0164,0;5.194,-2.0088,0;-1.3001,.2469,0;0,-.5,0;9.9717,-4.7638,0;-1.3012,1.7514,0;8.6704,-5.5188,0;9.9664,-3.2644,0;1.3012,1.7514,0;6.3896,-3.9004,0;5.7465,-3.9004,0;7.1098,-1.547,0;7.4298,-2.1049,0;5.0276,-3.4837,0;4.7057,-2.9281,0;5.7486,-1.1279,0;6.3906,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;

Duplicates CHEMBL110136_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p0.sdf

Formula	C₁₇H₁₉N₅
MW	293.37
InChIKey	RMIQBLNIGZBTHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.4383
PSA	45.15
MR	93.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.78687
PM7_Total_Energy_ev	-3272.95651
PM7_Electronic_Energy_ev	-22929.1102
PM7_Dipole_Debye	3.09643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	343.74
PM7_COSMO_Volue_cubic_ang	363.04
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.6732495143863058
OPENEYE_Name	2-[4-[4-(3-pyridyl)but-3-ynyl]piperazin-1-yl]pyrimidine
SMILES	C(#CCCN1CCN(CC1)c2ncccn2)c3cccnc3
Canonical_SMILES	c1ccc(cn1)C#CCCN1CCN(CC1)c1ncccn1
InChI	1/C17H19N5/c1(5-16-6-3-7-18-15-16)2-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17/h3-4,6-9,15H,2,10-14H2
InChI_3D	1S/C17H19N5/c1(5-16-6-3-7-18-15-16)2-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17/h3-4,6-9,15H,2,10-14H2
AuxInfo	1/0/N:2,16,3,5,1,4,6,7,8,17,14,15,12,13,9,10,11,18,19,20,22,21/E:(8,9)(11,12)(13,14)(19,20)/rA:41nCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s3;d5;s5;;s1s4d9;;;;s12;s13;s2;s16;d6s9;s7d11;d8s11;s11s12s13;s14s15s17;s3;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;9.538,-4.515,0;-.8675,1.5027,0;8.6683,-5.0188,0;9.5338,-3.515,0;.8675,1.5027,0;.8675,.4975,0;7.7987,-3.5177,0;6.0681,-3.5175,0;6.9376,-2.0164,0;5.1983,-3.0137,0;6.0679,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;7.7944,-4.5226,0;8.6684,-3.0139,0;6.9334,-3.0164,0;5.194,-2.0088,0;-1.3001,.2469,0;0,-.5,0;9.9717,-4.7638,0;-1.3012,1.7514,0;8.6704,-5.5188,0;9.9664,-3.2644,0;1.3012,1.7514,0;6.3896,-3.9004,0;5.7465,-3.9004,0;7.1098,-1.547,0;7.4298,-2.1049,0;5.0276,-3.4837,0;4.7057,-2.9281,0;5.7486,-1.1279,0;6.3906,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;
Duplicates	CHEMBL110136_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p0.sdf