CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199171 (2542122)

Formula C₂₄H₃₀N₈O₃

MW 478.55

InChIKey HEPDQIIFCBFHRJ-NBNNRKRINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

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 1.46

logP 3.1263

PSA 153.45

MR 137.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.83531

PM7_Total_Energy_ev -5727.84323

PM7_Electronic_Energy_ev -53151.28796

PM7_Dipole_Debye 5.10644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 486.5

PM7_COSMO_Volue_cubic_ang 563.42

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 3.5813657379964434

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

SMILES c1cc(ccc1C(=O)N2CCC(CC2)C(=O)OCC)N(Cc3cnc4c(n3)c(nc(n4)N)N)CC

Canonical_SMILES CCOC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)CC

InChI 1/C24H30N8O3/c1-3-31(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-7-5-15(6-8-18)22(33)32-11-9-16(10-12-32)23(34)35-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H4,25,26,27,29,30)/f/h25-26H2

InChI_3D 1S/C24H30N8O3/c1-3-31(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-7-5-15(6-8-18)22(33)32-11-9-16(10-12-32)23(34)35-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H4,25,26,27,29,30)

AuxInfo 1/1/N:20,21,23,24,1,2,3,4,15,16,17,18,5,22,6,19,9,8,7,11,10,13,14,12,30,31,25,26,28,27,32,29,33,34,35/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s15;s16;s14s15s16;;;s9;s20;s21;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s22s23;d13;d14;s14s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-8.4093,-2.1558,0;-7.8158,.4889,0;-6.9462,-1.0124,0;-6.946,.9928,0;-6.0764,-.5086,0;-7.8115,-.5111,0;-1.7278,-3.0025,0;-8.4494,-4.8013,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-8.1078,-3.8614,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.0719,.4966,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-5.208,1.9978,0;-9.394,-2.3299,0;-7.7662,-2.9216,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-8.308,.4004,0;-7.988,.9584,0;-6.6246,-1.3953,0;-7.2678,-1.3953,0;-7.2687,1.3747,0;-6.6267,1.3775,0;-5.5838,-.423,0;-5.9056,-.9785,0;-8.3041,-.4255,0;-1.2278,-3.0017,0;-1.7271,-3.5025,0;-2.2278,-3.0032,0;-7.9794,-4.9721,0;-8.9193,-4.6305,0;-8.6202,-5.2712,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-8.5777,-3.6906,0;-7.6378,-4.0322,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL5199171

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199171.sdf

Formula	C₂₄H₃₀N₈O₃
MW	478.55
InChIKey	HEPDQIIFCBFHRJ-NBNNRKRINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
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	1.46
logP	3.1263
PSA	153.45
MR	137.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.83531
PM7_Total_Energy_ev	-5727.84323
PM7_Electronic_Energy_ev	-53151.28796
PM7_Dipole_Debye	5.10644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	486.5
PM7_COSMO_Volue_cubic_ang	563.42
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	3.5813657379964434
OPENEYE_Name	ethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-ethyl-amino]benzoyl]piperidine-4-carboxylate
SMILES	c1cc(ccc1C(=O)N2CCC(CC2)C(=O)OCC)N(Cc3cnc4c(n3)c(nc(n4)N)N)CC
Canonical_SMILES	CCOC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)CC
InChI	1/C24H30N8O3/c1-3-31(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-7-5-15(6-8-18)22(33)32-11-9-16(10-12-32)23(34)35-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H4,25,26,27,29,30)/f/h25-26H2
InChI_3D	1S/C24H30N8O3/c1-3-31(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-7-5-15(6-8-18)22(33)32-11-9-16(10-12-32)23(34)35-4-2/h5-8,13,16H,3-4,9-12,14H2,1-2H3,(H4,25,26,27,29,30)
AuxInfo	1/1/N:20,21,23,24,1,2,3,4,15,16,17,18,5,22,6,19,9,8,7,11,10,13,14,12,30,31,25,26,28,27,32,29,33,34,35/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s15;s16;s14s15s16;;;s9;s20;s21;s5d10;d7s9;s10d12;d11s12;s13s17s18;s11;s12;s8s22s23;d13;d14;s14s24;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-8.4093,-2.1558,0;-7.8158,.4889,0;-6.9462,-1.0124,0;-6.946,.9928,0;-6.0764,-.5086,0;-7.8115,-.5111,0;-1.7278,-3.0025,0;-8.4494,-4.8013,0;-.8653,-.5012,0;-1.7292,-2.0025,0;-8.1078,-3.8614,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;-6.0719,.4966,0;2.6037,-1.4989,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-5.208,1.9978,0;-9.394,-2.3299,0;-7.7662,-2.9216,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-8.308,.4004,0;-7.988,.9584,0;-6.6246,-1.3953,0;-7.2678,-1.3953,0;-7.2687,1.3747,0;-6.6267,1.3775,0;-5.5838,-.423,0;-5.9056,-.9785,0;-8.3041,-.4255,0;-1.2278,-3.0017,0;-1.7271,-3.5025,0;-2.2278,-3.0032,0;-7.9794,-4.9721,0;-8.9193,-4.6305,0;-8.6202,-5.2712,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2292,-2.0032,0;-1.2292,-2.0017,0;-8.5777,-3.6906,0;-7.6378,-4.0322,0;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL5199171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199171.sdf