CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101450 (1526)

Formula C₁₇H₁₈N₆

MW 306.37

InChIKey WDQYBWDVNUOSGP-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.3055

PSA 80.82

MR 94.4174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.27204

PM7_Total_Energy_ev -3446.60735

PM7_Electronic_Energy_ev -26867.21466

PM7_Dipole_Debye 4.07401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 322.4

PM7_COSMO_Volue_cubic_ang 363.46

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 3.440444095133953

OPENEYE_Name 6-phenyl-4-(1-piperidyl)pteridin-2-amine

SMILES c1ccc(cc1)c2cnc3c(n2)c(nc(n3)N)N4CCCCC4

Canonical_SMILES Nc1nc(N2CCCCC2)c2c(n1)ncc(n2)c1ccccc1

InChI 1/C17H18N6/c18-17-21-15-14(16(22-17)23-9-5-2-6-10-23)20-13(11-19-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,18,19,21,22)/f/h18H2

InChI_3D 1S/C17H18N6/c18-17-21-15-14(16(22-17)23-9-5-2-6-10-23)20-13(11-19-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,18,19,21,22)

AuxInfo 1/1/N:1,13,2,3,14,15,4,5,16,17,6,7,9,8,10,11,12,23,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s7;s8;s8;;;s13;s13;s14;s15;s6d10;d8s9;s10d12;d11s12;s11s16s17;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-2.6049,-1.5089,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.005,0;-.8698,-1.5064,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-3.5093,0;1.736,-3.0117,0;3.471,-3.0119,0;1.7361,-2.0065,0;3.4711,-2.0067,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-3.0376,-1.7595,0;-3.043,-.2601,0;-1.7396,-2.5102,0;-1.7416,.495,0;-.4372,-1.757,0;-.4337,1.2544,0;2.9244,-3.8927,0;2.2824,-3.8926,0;1.5658,-3.4819,0;1.2435,-2.9253,0;3.9635,-2.9256,0;3.641,-3.4821,0;1.2439,-2.0942,0;1.5633,-1.5373,0;3.644,-1.5376,0;3.9633,-2.0946,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL101450

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101450.sdf

Formula	C₁₇H₁₈N₆
MW	306.37
InChIKey	WDQYBWDVNUOSGP-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.3055
PSA	80.82
MR	94.4174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.27204
PM7_Total_Energy_ev	-3446.60735
PM7_Electronic_Energy_ev	-26867.21466
PM7_Dipole_Debye	4.07401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	322.4
PM7_COSMO_Volue_cubic_ang	363.46
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	3.440444095133953
OPENEYE_Name	6-phenyl-4-(1-piperidyl)pteridin-2-amine
SMILES	c1ccc(cc1)c2cnc3c(n2)c(nc(n3)N)N4CCCCC4
Canonical_SMILES	Nc1nc(N2CCCCC2)c2c(n1)ncc(n2)c1ccccc1
InChI	1/C17H18N6/c18-17-21-15-14(16(22-17)23-9-5-2-6-10-23)20-13(11-19-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,18,19,21,22)/f/h18H2
InChI_3D	1S/C17H18N6/c18-17-21-15-14(16(22-17)23-9-5-2-6-10-23)20-13(11-19-15)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H2,18,19,21,22)
AuxInfo	1/1/N:1,13,2,3,14,15,4,5,16,17,6,7,9,8,10,11,12,23,18,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s7;s8;s8;;;s13;s13;s14;s15;s6d10;d8s9;s10d12;d11s12;s11s16s17;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:-2.6049,-1.5089,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.005,0;-.8698,-1.5064,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6034,-3.5093,0;1.736,-3.0117,0;3.471,-3.0119,0;1.7361,-2.0065,0;3.4711,-2.0067,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;-3.0376,-1.7595,0;-3.043,-.2601,0;-1.7396,-2.5102,0;-1.7416,.495,0;-.4372,-1.757,0;-.4337,1.2544,0;2.9244,-3.8927,0;2.2824,-3.8926,0;1.5658,-3.4819,0;1.2435,-2.9253,0;3.9635,-2.9256,0;3.641,-3.4821,0;1.2439,-2.0942,0;1.5633,-1.5373,0;3.644,-1.5376,0;3.9633,-2.0946,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL101450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101450.sdf