CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190650_p7 (2532899)

Formula C₁₆H₂₃N₄

MW 271.38

InChIKey NWTDIKXTYPSWOW-KSZLUBGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 1.8954

PSA 54.42

MR 83.9191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.83518

PM7_Total_Energy_ev -3013.65981

PM7_Electronic_Energy_ev -20921.76527

PM7_Dipole_Debye 13.62175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.968

PM7_LUMO_Energy_ev -4.074

PM7_COSMO_Area_square_ang 343.76

PM7_COSMO_Volue_cubic_ang 360.39

PM7_Electron_Affinity_ev 4.074

PM7_Ionization_Energy_ev 10.968

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -7.521

PM7_Electronigativity_ev 7.521

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 8.205024804177546

OPENEYE_Name benzyl-[5-(pyrimidin-2-ylamino)pentyl]ammonium

SMILES c1ccc(cc1)C[NH2+]CCCCCNc2ncccn2

Canonical_SMILES C(C[NH2+]Cc1ccccc1)CCCNc1ncccn1

InChI 1/C16H22N4/c1-3-8-15(9-4-1)14-17-10-5-2-6-11-18-16-19-12-7-13-20-16/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14H2,(H,18,19,20)/p+1/fC16H23N4/h17-18H/q+1

InChI_3D 1S/C16H22N4/c1-3-8-15(9-4-1)14-17-10-5-2-6-11-18-16-19-12-7-13-20-16/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14H2,(H,18,19,20)/p+1

AuxInfo 1/1/N:1,12,2,3,14,13,6,4,5,16,15,7,8,11,9,10,20,19,17,18/E:(3,4)(8,9)(12,13)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;s9;;s12;s12;s13;s14;s7d10;d8s10;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;/rC:2.6312,11.513,0;3.4973,11.0129,0;1.7623,11.018,0;3.4943,10.0078,0;1.7594,10.0128,0;;0,1.0051,0;.8674,-.4976,0;2.6254,9.5026,0;1.7348,1.0051,0;2.6225,8.5026,0;2.6109,4.5026,0;2.608,3.5026,0;2.6138,5.5026,0;2.6052,2.5026,0;2.6167,6.5026,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;2.6196,7.5026,0;2.6326,12.013,0;3.9306,11.2623,0;1.3303,11.2698,0;3.9274,9.7578,0;1.3249,9.7653,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.1225,8.5011,0;2.1225,8.504,0;2.1109,4.504,0;3.1109,4.5011,0;3.108,3.5011,0;2.108,3.504,0;2.1138,5.504,0;3.1138,5.5011,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.504,0;3.1167,6.5011,0;3.0346,1.2513,0;3.1196,7.5011,0;2.1196,7.504,0;

Duplicates CHEMBL5190650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p7.sdf

Formula	C₁₆H₂₃N₄
MW	271.38
InChIKey	NWTDIKXTYPSWOW-KSZLUBGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	1.8954
PSA	54.42
MR	83.9191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.83518
PM7_Total_Energy_ev	-3013.65981
PM7_Electronic_Energy_ev	-20921.76527
PM7_Dipole_Debye	13.62175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.968
PM7_LUMO_Energy_ev	-4.074
PM7_COSMO_Area_square_ang	343.76
PM7_COSMO_Volue_cubic_ang	360.39
PM7_Electron_Affinity_ev	4.074
PM7_Ionization_Energy_ev	10.968
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-7.521
PM7_Electronigativity_ev	7.521
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	8.205024804177546
OPENEYE_Name	benzyl-[5-(pyrimidin-2-ylamino)pentyl]ammonium
SMILES	c1ccc(cc1)C[NH2+]CCCCCNc2ncccn2
Canonical_SMILES	C(C[NH2+]Cc1ccccc1)CCCNc1ncccn1
InChI	1/C16H22N4/c1-3-8-15(9-4-1)14-17-10-5-2-6-11-18-16-19-12-7-13-20-16/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14H2,(H,18,19,20)/p+1/fC16H23N4/h17-18H/q+1
InChI_3D	1S/C16H22N4/c1-3-8-15(9-4-1)14-17-10-5-2-6-11-18-16-19-12-7-13-20-16/h1,3-4,7-9,12-13,17H,2,5-6,10-11,14H2,(H,18,19,20)/p+1
AuxInfo	1/1/N:1,12,2,3,14,13,6,4,5,16,15,7,8,11,9,10,20,19,17,18/E:(3,4)(8,9)(12,13)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;s9;;s12;s12;s13;s14;s7d10;d8s10;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;/rC:2.6312,11.513,0;3.4973,11.0129,0;1.7623,11.018,0;3.4943,10.0078,0;1.7594,10.0128,0;;0,1.0051,0;.8674,-.4976,0;2.6254,9.5026,0;1.7348,1.0051,0;2.6225,8.5026,0;2.6109,4.5026,0;2.608,3.5026,0;2.6138,5.5026,0;2.6052,2.5026,0;2.6167,6.5026,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;2.6196,7.5026,0;2.6326,12.013,0;3.9306,11.2623,0;1.3303,11.2698,0;3.9274,9.7578,0;1.3249,9.7653,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.1225,8.5011,0;2.1225,8.504,0;2.1109,4.504,0;3.1109,4.5011,0;3.108,3.5011,0;2.108,3.504,0;2.1138,5.504,0;3.1138,5.5011,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.504,0;3.1167,6.5011,0;3.0346,1.2513,0;3.1196,7.5011,0;2.1196,7.504,0;
Duplicates	CHEMBL5190650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p7.sdf