CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193564 (2536068)

Formula C₂₄H₂₆N₈O₃

MW 474.52

InChIKey FMBRAYUCAAUXJJ-NBNNRKRINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.07

logP 2.3495

PSA 153.45

MR 135.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.46785

PM7_Total_Energy_ev -5671.75446

PM7_Electronic_Energy_ev -51085.21171

PM7_Dipole_Debye 7.04258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 467.04

PM7_COSMO_Volue_cubic_ang 564.13

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 3.5865978260869564

OPENEYE_Name methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]piperidine-4-carboxylate

SMILES C#CCN(c1ccc(cc1)C(=O)N2CCC(CC2)C(=O)OC)Cc3cnc4c(n3)c(nc(n4)N)N

Canonical_SMILES C#CCN(c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC)Cc1cnc2c(n1)c(N)nc(n2)N

InChI 1/C24H26N8O3/c1-3-10-32(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-6-4-15(5-7-18)22(33)31-11-8-16(9-12-31)23(34)35-2/h1,4-7,13,16H,8-12,14H2,2H3,(H4,25,26,27,29,30)/f/h25-26H2

InChI_3D 1S/C24H26N8O3/c1-3-10-32(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-6-4-15(5-7-18)22(33)31-11-8-16(9-12-31)23(34)35-2/h1,4-7,13,16H,8-12,14H2,2H3,(H4,25,26,27,29,30)

AuxInfo 1/1/N:1,22,2,3,4,5,6,17,18,23,19,20,7,24,8,21,11,10,9,13,12,15,16,14,30,31,25,26,28,27,29,32,33,34,35/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s3d4;;s5d6;d7;s9;s9;;s8;;;;s17;s18;s16s17s18;;s2;s11;s7d12;d9s11;s12d14;d13s14;s15s19s20;s13;s14;s10s23s24;d15;d16;s16s22;s1;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;/rC:-4.3308,.4938,0;-3.4641,-.0049,0;-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;-6.0529,-6.972,0;-3.4635,-7.7731,0;-4.3331,-6.2717,0;-2.5937,-7.2692,0;-3.4633,-5.7679,0;-4.3288,-7.2718,0;-7.3824,-5.8618,0;-2.5974,-.5037,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-2.5892,-6.2641,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-.8571,-6.2616,0;-6.6939,-7.7396,0;-6.3972,-6.0331,0;-4.7642,.7432,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-3.7851,-8.1559,0;-3.1419,-8.1559,0;-4.5053,-5.8023,0;-4.8252,-6.3602,0;-2.4229,-7.7392,0;-2.1011,-7.1836,0;-3.144,-5.3832,0;-3.786,-5.386,0;-4.4996,-7.7417,0;-7.2968,-5.3692,0;-7.4681,-6.3544,0;-7.875,-5.7762,0;-2.348,-.0703,0;-2.8467,-.9371,0;-.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 CHEMBL5193564

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193564.sdf

Formula	C₂₄H₂₆N₈O₃
MW	474.52
InChIKey	FMBRAYUCAAUXJJ-NBNNRKRINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.07
logP	2.3495
PSA	153.45
MR	135.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.46785
PM7_Total_Energy_ev	-5671.75446
PM7_Electronic_Energy_ev	-51085.21171
PM7_Dipole_Debye	7.04258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	467.04
PM7_COSMO_Volue_cubic_ang	564.13
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	3.5865978260869564
OPENEYE_Name	methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]piperidine-4-carboxylate
SMILES	C#CCN(c1ccc(cc1)C(=O)N2CCC(CC2)C(=O)OC)Cc3cnc4c(n3)c(nc(n4)N)N
Canonical_SMILES	C#CCN(c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC)Cc1cnc2c(n1)c(N)nc(n2)N
InChI	1/C24H26N8O3/c1-3-10-32(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-6-4-15(5-7-18)22(33)31-11-8-16(9-12-31)23(34)35-2/h1,4-7,13,16H,8-12,14H2,2H3,(H4,25,26,27,29,30)/f/h25-26H2
InChI_3D	1S/C24H26N8O3/c1-3-10-32(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-6-4-15(5-7-18)22(33)31-11-8-16(9-12-31)23(34)35-2/h1,4-7,13,16H,8-12,14H2,2H3,(H4,25,26,27,29,30)
AuxInfo	1/1/N:1,22,2,3,4,5,6,17,18,23,19,20,7,24,8,21,11,10,9,13,12,15,16,14,30,31,25,26,28,27,29,32,33,34,35/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s3d4;;s5d6;d7;s9;s9;;s8;;;;s17;s18;s16s17s18;;s2;s11;s7d12;d9s11;s12d14;d13s14;s15s19s20;s13;s14;s10s23s24;d15;d16;s16s22;s1;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;/rC:-4.3308,.4938,0;-3.4641,-.0049,0;-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;-6.0529,-6.972,0;-3.4635,-7.7731,0;-4.3331,-6.2717,0;-2.5937,-7.2692,0;-3.4633,-5.7679,0;-4.3288,-7.2718,0;-7.3824,-5.8618,0;-2.5974,-.5037,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-2.5892,-6.2641,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-.8571,-6.2616,0;-6.6939,-7.7396,0;-6.3972,-6.0331,0;-4.7642,.7432,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-3.7851,-8.1559,0;-3.1419,-8.1559,0;-4.5053,-5.8023,0;-4.8252,-6.3602,0;-2.4229,-7.7392,0;-2.1011,-7.1836,0;-3.144,-5.3832,0;-3.786,-5.386,0;-4.4996,-7.7417,0;-7.2968,-5.3692,0;-7.4681,-6.3544,0;-7.875,-5.7762,0;-2.348,-.0703,0;-2.8467,-.9371,0;-.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	CHEMBL5193564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193564.sdf