CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110136_p7 (10933)

Formula C₁₇H₂₀N₅

MW 294.38

InChIKey RMIQBLNIGZBTHS-GNQBMLFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.6525

PSA 46.35

MR 94.1197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.72242

PM7_Total_Energy_ev -3280.03448

PM7_Electronic_Energy_ev -23319.08005

PM7_Dipole_Debye 4.83991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.174

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 345.18

PM7_COSMO_Volue_cubic_ang 366.63

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 12.174

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -8.0845

PM7_Electronigativity_ev 8.0845

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 7.9910918510820395

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

SMILES C(#CCC[NH+]1CCN(CC1)c2ncccn2)c3cccnc3

Canonical_SMILES c1ccc(cn1)C#CCC[NH+]1CCN(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/p+1/fC17H20N5/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;7.5506,-7.1002,0;-.8675,1.5027,0;6.5609,-6.9251,0;8.1917,-6.3327,0;.8675,1.5027,0;.8675,.4975,0;6.863,-5.2168,0;5.5394,-4.1018,0;7.1716,-3.5139,0;5.1988,-3.1561,0;6.831,-2.5683,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.2122,-5.9826,0;7.8527,-5.3919,0;6.5241,-4.276,0;5.843,-2.3847,0;-1.3001,.2469,0;0,-.5,0;7.7221,-7.5698,0;-1.3012,1.7514,0;6.2404,-7.3089,0;8.684,-6.4197,0;1.3012,1.7514,0;5.5387,-4.6018,0;5.0468,-4.1874,0;7.6057,-3.2658,0;7.491,-3.8986,0;4.7655,-3.4055,0;4.8773,-2.7732,0;6.8346,-2.0683,0;7.3239,-2.4841,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;

Duplicates CHEMBL110136_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p7.sdf

Formula	C₁₇H₂₀N₅
MW	294.38
InChIKey	RMIQBLNIGZBTHS-GNQBMLFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.6525
PSA	46.35
MR	94.1197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.72242
PM7_Total_Energy_ev	-3280.03448
PM7_Electronic_Energy_ev	-23319.08005
PM7_Dipole_Debye	4.83991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.174
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	345.18
PM7_COSMO_Volue_cubic_ang	366.63
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	12.174
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-8.0845
PM7_Electronigativity_ev	8.0845
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	7.9910918510820395
OPENEYE_Name	2-[4-[4-(3-pyridyl)but-3-ynyl]piperazin-4-ium-1-yl]pyrimidine
SMILES	C(#CCC[NH+]1CCN(CC1)c2ncccn2)c3cccnc3
Canonical_SMILES	c1ccc(cn1)C#CCC[NH+]1CCN(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/p+1/fC17H20N5/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;7.5506,-7.1002,0;-.8675,1.5027,0;6.5609,-6.9251,0;8.1917,-6.3327,0;.8675,1.5027,0;.8675,.4975,0;6.863,-5.2168,0;5.5394,-4.1018,0;7.1716,-3.5139,0;5.1988,-3.1561,0;6.831,-2.5683,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.2122,-5.9826,0;7.8527,-5.3919,0;6.5241,-4.276,0;5.843,-2.3847,0;-1.3001,.2469,0;0,-.5,0;7.7221,-7.5698,0;-1.3012,1.7514,0;6.2404,-7.3089,0;8.684,-6.4197,0;1.3012,1.7514,0;5.5387,-4.6018,0;5.0468,-4.1874,0;7.6057,-3.2658,0;7.491,-3.8986,0;4.7655,-3.4055,0;4.8773,-2.7732,0;6.8346,-2.0683,0;7.3239,-2.4841,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;
Duplicates	CHEMBL110136_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110136_p7.sdf