CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189479 (2531560)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey UURQNWXEVMJFBX-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.2846

PSA 87.82

MR 101.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.45536

PM7_Total_Energy_ev -3820.87606

PM7_Electronic_Energy_ev -32429.2469

PM7_Dipole_Debye 2.43338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 349.14

PM7_COSMO_Volue_cubic_ang 417.79

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.3226297508180216

OPENEYE_Name 3-(4-amino-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)pentan-3-ol

SMILES c1cc2c(cc1C(CC)(CC)O)c-3c([nH]2)CCCc4c3nc(nc4)N

Canonical_SMILES CCC(c1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2)(CC)O

InChI 1/C20H24N4O/c1-3-20(25,4-2)13-8-9-15-14(10-13)17-16(23-15)7-5-6-12-11-22-19(21)24-18(12)17/h8-11,23,25H,3-7H2,1-2H3,(H2,21,22,24)/f/h21H2

InChI_3D 1S/C20H24N4O/c1-3-20(25,4-2)13-8-9-15-14(10-13)17-16(23-15)7-5-6-12-11-22-19(21)24-18(12)17/h8-11,23,25H,3-7H2,1-2H3,(H2,21,22,24)

AuxInfo 1/1/N:16,17,18,19,15,13,14,1,2,3,4,7,8,5,9,11,6,10,12,20,24,21,23,22,25/E:(1,2)(3,4)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4;s1d3;s2d5;s6s7;d6;;s7;s11;s13s14;;;s16;s17;s8s18s19;s4d12;d10s12;s9s11;s12;s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s24;s25;/rC:;-.5,.866,0;1.5,.866,0;3.6589,3.9881,0;1,1.7321,0;1.309,2.6831,0;2.666,3.8687,0;1,0,0;0,1.7321,0;2.273,2.9491,0;.5,3.2709,0;3.8656,2.2684,0;2.1921,4.7493,0;.4551,4.2699,0;1.2082,4.9278,0;3.232,.134,0;-.2321,-1.866,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;4.2587,3.1879,0;2.8728,2.149,0;-.309,2.6831,0;4.9153,.8682,0;2,-1.7321,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.8554,4.4478,0;2.1697,5.2488,0;2.6741,4.8823,0;-.0268,4.1369,0;.2182,4.7102,0;.8037,5.2217,0;1.4047,5.3876,0;2.982,.567,0;3.6651,.384,0;3.482,-.299,0;.0179,-2.299,0;-.6651,-2.116,0;-.4821,-1.433,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;-.7845,2.8376,0;5.4118,.9279,0;4.7188,.4084,0;2.5,-1.7321,0;

Duplicates CHEMBL5189479

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189479.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	UURQNWXEVMJFBX-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.2846
PSA	87.82
MR	101.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.45536
PM7_Total_Energy_ev	-3820.87606
PM7_Electronic_Energy_ev	-32429.2469
PM7_Dipole_Debye	2.43338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	349.14
PM7_COSMO_Volue_cubic_ang	417.79
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.3226297508180216
OPENEYE_Name	3-(4-amino-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)pentan-3-ol
SMILES	c1cc2c(cc1C(CC)(CC)O)c-3c([nH]2)CCCc4c3nc(nc4)N
Canonical_SMILES	CCC(c1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2)(CC)O
InChI	1/C20H24N4O/c1-3-20(25,4-2)13-8-9-15-14(10-13)17-16(23-15)7-5-6-12-11-22-19(21)24-18(12)17/h8-11,23,25H,3-7H2,1-2H3,(H2,21,22,24)/f/h21H2
InChI_3D	1S/C20H24N4O/c1-3-20(25,4-2)13-8-9-15-14(10-13)17-16(23-15)7-5-6-12-11-22-19(21)24-18(12)17/h8-11,23,25H,3-7H2,1-2H3,(H2,21,22,24)
AuxInfo	1/1/N:16,17,18,19,15,13,14,1,2,3,4,7,8,5,9,11,6,10,12,20,24,21,23,22,25/E:(1,2)(3,4)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4;s1d3;s2d5;s6s7;d6;;s7;s11;s13s14;;;s16;s17;s8s18s19;s4d12;d10s12;s9s11;s12;s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s24;s25;/rC:;-.5,.866,0;1.5,.866,0;3.6589,3.9881,0;1,1.7321,0;1.309,2.6831,0;2.666,3.8687,0;1,0,0;0,1.7321,0;2.273,2.9491,0;.5,3.2709,0;3.8656,2.2684,0;2.1921,4.7493,0;.4551,4.2699,0;1.2082,4.9278,0;3.232,.134,0;-.2321,-1.866,0;2.366,-.366,0;.634,-1.366,0;1.5,-.866,0;4.2587,3.1879,0;2.8728,2.149,0;-.309,2.6831,0;4.9153,.8682,0;2,-1.7321,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.8554,4.4478,0;2.1697,5.2488,0;2.6741,4.8823,0;-.0268,4.1369,0;.2182,4.7102,0;.8037,5.2217,0;1.4047,5.3876,0;2.982,.567,0;3.6651,.384,0;3.482,-.299,0;.0179,-2.299,0;-.6651,-2.116,0;-.4821,-1.433,0;2.616,-.799,0;2.116,.067,0;.384,-.933,0;.884,-1.799,0;-.7845,2.8376,0;5.4118,.9279,0;4.7188,.4084,0;2.5,-1.7321,0;
Duplicates	CHEMBL5189479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189479.sdf