CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190650_p0 (2532898)

Formula C₁₆H₂₂N₄

MW 270.38

InChIKey NWTDIKXTYPSWOW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.3125

PSA 49.84

MR 82.6614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.9729

PM7_Total_Energy_ev -3006.45169

PM7_Electronic_Energy_ev -20489.94086

PM7_Dipole_Debye 1.63604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 340.25

PM7_COSMO_Volue_cubic_ang 355.6

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.3856889730160535

OPENEYE_Name ~{N}-benzyl-~{N}'-pyrimidin-2-yl-pentane-1,5-diamine

SMILES c1ccc(cc1)CNCCCCCNc2ncccn2

Canonical_SMILES C(CNCc1ccccc1)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)/f/h18H

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)

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:42nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0985,9.4977,0;6.0985,8.4977,0;5.2354,10.0027,0;5.2265,7.9976,0;4.3634,9.5027,0;;0,1.0051,0;.8674,-.4976,0;4.3545,8.4976,0;1.7348,1.0051,0;3.4871,8.0001,0;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;6.5322,9.7465,0;6.5312,8.2471,0;5.2375,10.5027,0;5.2266,7.4976,0;3.9318,9.7552,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.7358,7.5663,0;3.2383,8.4338,0;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;2.1873,7.7538,0;

Duplicates CHEMBL5190650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p0.sdf

Formula	C₁₆H₂₂N₄
MW	270.38
InChIKey	NWTDIKXTYPSWOW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.3125
PSA	49.84
MR	82.6614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.9729
PM7_Total_Energy_ev	-3006.45169
PM7_Electronic_Energy_ev	-20489.94086
PM7_Dipole_Debye	1.63604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	340.25
PM7_COSMO_Volue_cubic_ang	355.6
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.3856889730160535
OPENEYE_Name	~{N}-benzyl-~{N}'-pyrimidin-2-yl-pentane-1,5-diamine
SMILES	c1ccc(cc1)CNCCCCCNc2ncccn2
Canonical_SMILES	C(CNCc1ccccc1)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)/f/h18H
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)
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:42nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0985,9.4977,0;6.0985,8.4977,0;5.2354,10.0027,0;5.2265,7.9976,0;4.3634,9.5027,0;;0,1.0051,0;.8674,-.4976,0;4.3545,8.4976,0;1.7348,1.0051,0;3.4871,8.0001,0;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;6.5322,9.7465,0;6.5312,8.2471,0;5.2375,10.5027,0;5.2266,7.4976,0;3.9318,9.7552,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.7358,7.5663,0;3.2383,8.4338,0;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;2.1873,7.7538,0;
Duplicates	CHEMBL5190650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190650_p0.sdf