CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100930 (980)

Formula C₁₇H₁₈N₆O₂

MW 338.37

InChIKey UMIKXAFNBRZUCM-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.1604

PSA 99.28

MR 97.1874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.50742

PM7_Total_Energy_ev -4036.50999

PM7_Electronic_Energy_ev -31015.48021

PM7_Dipole_Debye 3.84233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 347.23

PM7_COSMO_Volue_cubic_ang 386.12

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.499432918395574

OPENEYE_Name 6-(4-methoxyphenyl)-4-morpholino-pteridin-2-amine

SMILES c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N4CCOCC4)OC

Canonical_SMILES COc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N1CCOCC1

InChI 1/C17H18N6O2/c1-24-12-4-2-11(3-5-12)13-10-19-15-14(20-13)16(22-17(18)21-15)23-6-8-25-9-7-23/h2-5,10H,6-9H2,1H3,(H2,18,19,21,22)/f/h18H2

InChI_3D 1S/C17H18N6O2/c1-24-12-4-2-11(3-5-12)13-10-19-15-14(20-13)16(22-17(18)21-15)23-6-8-25-9-7-23/h2-5,10H,6-9H2,1H3,(H2,18,19,21,22)

AuxInfo 1/1/N:17,1,2,3,4,13,14,15,16,5,6,8,9,7,10,11,12,23,18,19,20,21,22,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s6;s7;s7;;;;s13;s14;;s5d10;d7s9;s10d12;d11s12;s11s13s14;s12;s15s16;s8s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s23;s23;/rC:-1.7306,.0001,0;-.861,-1.5013,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-1.9965,0;1.7361,-1.9963,0;3.471,-3.0017,0;1.736,-3.0015,0;-4.337,-1.5114,0;.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;2.6034,-3.5093,0;-3.4703,-2.0101,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;3.6413,-1.5263,0;3.9636,-2.0829,0;1.2436,-2.0826,0;1.5661,-1.5261,0;3.9632,-2.914,0;3.6438,-3.4709,0;1.5631,-3.4706,0;1.2438,-2.9136,0;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL100930

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100930.sdf

Formula	C₁₇H₁₈N₆O₂
MW	338.37
InChIKey	UMIKXAFNBRZUCM-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.1604
PSA	99.28
MR	97.1874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.50742
PM7_Total_Energy_ev	-4036.50999
PM7_Electronic_Energy_ev	-31015.48021
PM7_Dipole_Debye	3.84233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	347.23
PM7_COSMO_Volue_cubic_ang	386.12
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.499432918395574
OPENEYE_Name	6-(4-methoxyphenyl)-4-morpholino-pteridin-2-amine
SMILES	c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N4CCOCC4)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N1CCOCC1
InChI	1/C17H18N6O2/c1-24-12-4-2-11(3-5-12)13-10-19-15-14(20-13)16(22-17(18)21-15)23-6-8-25-9-7-23/h2-5,10H,6-9H2,1H3,(H2,18,19,21,22)/f/h18H2
InChI_3D	1S/C17H18N6O2/c1-24-12-4-2-11(3-5-12)13-10-19-15-14(20-13)16(22-17(18)21-15)23-6-8-25-9-7-23/h2-5,10H,6-9H2,1H3,(H2,18,19,21,22)
AuxInfo	1/1/N:17,1,2,3,4,13,14,15,16,5,6,8,9,7,10,11,12,23,18,19,20,21,22,25,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s6;s7;s7;;;;s13;s14;;s5d10;d7s9;s10d12;d11s12;s11s13s14;s12;s15s16;s8s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s23;s23;/rC:-1.7306,.0001,0;-.861,-1.5013,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-1.9965,0;1.7361,-1.9963,0;3.471,-3.0017,0;1.736,-3.0015,0;-4.337,-1.5114,0;.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;2.6034,-3.5093,0;-3.4703,-2.0101,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;3.6413,-1.5263,0;3.9636,-2.0829,0;1.2436,-2.0826,0;1.5661,-1.5261,0;3.9632,-2.914,0;3.6438,-3.4709,0;1.5631,-3.4706,0;1.2438,-2.9136,0;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL100930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100930.sdf