CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197107 (2539960)

Formula C₂₀H₂₄N₈O

MW 392.46

InChIKey LMNKJAVCUDBBQL-DDPQBQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.947

PSA 127.15

MR 116.75

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.17592

PM7_Total_Energy_ev -4564.45204

PM7_Electronic_Energy_ev -38592.28541

PM7_Dipole_Debye 5.93419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 399.67

PM7_COSMO_Volue_cubic_ang 462.21

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 3.595052450908017

OPENEYE_Name [4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]-(1-piperidyl)methanone

SMILES c1cc(ccc1C(=O)N2CCCCC2)N(C)Cc3cnc4c(n3)c(nc(n4)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)N1CCCCC1)C

InChI 1/C20H24N8O/c1-27(12-14-11-23-18-16(24-14)17(21)25-20(22)26-18)15-7-5-13(6-8-15)19(29)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10,12H2,1H3,(H4,21,22,23,25,26)/f/h21-22H2

InChI_3D 1S/C20H24N8O/c1-27(12-14-11-23-18-16(24-14)17(21)25-20(22)26-18)15-7-5-13(6-8-15)19(29)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10,12H2,1H3,(H4,21,22,23,25,26)

AuxInfo 1/1/N:19,14,15,16,1,2,3,4,17,18,5,20,6,9,8,7,11,10,13,12,26,27,21,22,24,23,28,25,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;s14;s14;s15;s16;;s9;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s19s20;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s26;s26;s27;s27;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;1.7371,0,0;-1.7292,-2.0025,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7239,-5.7629,0;.8854,-7.2643,0;.0215,-7.7681,0;.8868,-6.2643,0;-.8498,-7.2667,0;.0156,-5.763,0;-2.5974,-.5037,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-.8571,-6.2616,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-2.5892,-6.2641,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;1.3777,-7.1773,0;1.0575,-7.7338,0;.3441,-8.15,0;-.299,-8.1519,0;1.0576,-5.7944,0;1.3792,-6.3514,0;-1.0192,-7.7372,0;-1.3426,-7.1826,0;-.3048,-5.3791,0;.3372,-5.3801,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL5197107

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197107.sdf

Formula	C₂₀H₂₄N₈O
MW	392.46
InChIKey	LMNKJAVCUDBBQL-DDPQBQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.947
PSA	127.15
MR	116.75
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.17592
PM7_Total_Energy_ev	-4564.45204
PM7_Electronic_Energy_ev	-38592.28541
PM7_Dipole_Debye	5.93419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	399.67
PM7_COSMO_Volue_cubic_ang	462.21
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	3.595052450908017
OPENEYE_Name	[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]-(1-piperidyl)methanone
SMILES	c1cc(ccc1C(=O)N2CCCCC2)N(C)Cc3cnc4c(n3)c(nc(n4)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)N1CCCCC1)C
InChI	1/C20H24N8O/c1-27(12-14-11-23-18-16(24-14)17(21)25-20(22)26-18)15-7-5-13(6-8-15)19(29)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10,12H2,1H3,(H4,21,22,23,25,26)/f/h21-22H2
InChI_3D	1S/C20H24N8O/c1-27(12-14-11-23-18-16(24-14)17(21)25-20(22)26-18)15-7-5-13(6-8-15)19(29)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10,12H2,1H3,(H4,21,22,23,25,26)
AuxInfo	1/1/N:19,14,15,16,1,2,3,4,17,18,5,20,6,9,8,7,11,10,13,12,26,27,21,22,24,23,28,25,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;s14;s14;s15;s16;;s9;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s19s20;d13;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s26;s26;s27;s27;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;1.7371,0,0;-1.7292,-2.0025,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7239,-5.7629,0;.8854,-7.2643,0;.0215,-7.7681,0;.8868,-6.2643,0;-.8498,-7.2667,0;.0156,-5.763,0;-2.5974,-.5037,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-.8571,-6.2616,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-2.5892,-6.2641,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;1.3777,-7.1773,0;1.0575,-7.7338,0;.3441,-8.15,0;-.299,-8.1519,0;1.0576,-5.7944,0;1.3792,-6.3514,0;-1.0192,-7.7372,0;-1.3426,-7.1826,0;-.3048,-5.3791,0;.3372,-5.3801,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL5197107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197107.sdf