CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106699_p0 (7090)

Formula C₂₀H₂₂N₆O₆

MW 442.43

InChIKey KJKYBYBHOJCFEZ-LEFGCNLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.91

logP 2.669

PSA 206.69

MR 113.442

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.27121

PM7_Total_Energy_ev -5642.62681

PM7_Electronic_Energy_ev -46480.65293

PM7_Dipole_Debye 2.74792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 425.77

PM7_COSMO_Volue_cubic_ang 501.06

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 2.744560154949417

OPENEYE_Name (2~{S})-2-[[4-[[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)CNCc2coc3c2c(nc(n3)N)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CNCc1coc2c1c(N)nc(n2)N

InChI 1/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/f/h24,27,30H,21-22H2

InChI_3D 1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1

AuxInfo 1/1/N:3,4,1,2,19,18,16,17,5,8,7,9,20,14,6,10,13,11,15,12,23,24,26,25,21,22,28,31,27,29,32,30/E:(1,2)(3,4)(27,28)(30,31)/F:3,4,1,2,19,18,16,17,5,8,7,9,20,14,6,10,13,11,15,12,23,24,26,25,21,22,31,28,27,32,29,30/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;d6;s6;;s7;;;s8;s9;s14;s18;s15s19;s10d12;d11s12;s10;s12;s13s20;s16s17;d13;d14;d15;s5s11;s14;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s24;s25;s26;s31;s32;/rC:.3164,-4.2446,0;1.6057,-5.4056,0;.989,-3.4976,0;2.2783,-4.6586,0;3.2858,.5023,0;1.736,-.0012,0;.6281,-5.1948,0;1.9734,-3.7009,0;2.6938,-.3125,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-.0411,-5.9379,0;-2.4827,-8.4492,0;.3419,-8.3013,0;2.6426,-2.9578,0;3.0028,-1.2636,0;-1.8135,-7.7061,0;-1.1444,-6.9629,0;-.4012,-7.6321,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;.2679,-6.889,0;3.3117,-2.2146,0;-1.0192,-5.73,0;-2.1737,-9.4002,0;1.2929,-7.9923,0;2.6938,1.3169,0;-3.4608,-8.2412,0;.1339,-9.2794,0;-.1728,-4.1413,0;1.7595,-5.8814,0;.8331,-3.0226,0;2.7671,-4.7641,0;3.7858,.5023,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.442,-8.0406,0;-2.1851,-7.3715,0;-.8098,-6.5914,0;-1.5159,-6.6284,0;-.7358,-8.0037,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;.757,-6.993,0;3.8008,-2.3186,0;-3.7954,-8.6128,0;.5055,-9.614,0;

Duplicates CHEMBL106699_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p0.sdf

Formula	C₂₀H₂₂N₆O₆
MW	442.43
InChIKey	KJKYBYBHOJCFEZ-LEFGCNLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.91
logP	2.669
PSA	206.69
MR	113.442
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.27121
PM7_Total_Energy_ev	-5642.62681
PM7_Electronic_Energy_ev	-46480.65293
PM7_Dipole_Debye	2.74792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	425.77
PM7_COSMO_Volue_cubic_ang	501.06
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	2.744560154949417
OPENEYE_Name	(2~{S})-2-[[4-[[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methylamino]methyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)CNCc2coc3c2c(nc(n3)N)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CNCc1coc2c1c(N)nc(n2)N
InChI	1/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/f/h24,27,30H,21-22H2
InChI_3D	1S/C20H22N6O6/c21-16-15-12(9-32-18(15)26-20(22)25-16)8-23-7-10-1-3-11(4-2-10)17(29)24-13(19(30)31)5-6-14(27)28/h1-4,9,13,23H,5-8H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t13-/m0/s1
AuxInfo	1/1/N:3,4,1,2,19,18,16,17,5,8,7,9,20,14,6,10,13,11,15,12,23,24,26,25,21,22,28,31,27,29,32,30/E:(1,2)(3,4)(27,28)(30,31)/F:3,4,1,2,19,18,16,17,5,8,7,9,20,14,6,10,13,11,15,12,23,24,26,25,21,22,31,28,27,32,29,30/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;d6;s6;;s7;;;s8;s9;s14;s18;s15s19;s10d12;d11s12;s10;s12;s13s20;s16s17;d13;d14;d15;s5s11;s14;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s24;s25;s26;s31;s32;/rC:.3164,-4.2446,0;1.6057,-5.4056,0;.989,-3.4976,0;2.2783,-4.6586,0;3.2858,.5023,0;1.736,-.0012,0;.6281,-5.1948,0;1.9734,-3.7009,0;2.6938,-.3125,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-.0411,-5.9379,0;-2.4827,-8.4492,0;.3419,-8.3013,0;2.6426,-2.9578,0;3.0028,-1.2636,0;-1.8135,-7.7061,0;-1.1444,-6.9629,0;-.4012,-7.6321,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;.2679,-6.889,0;3.3117,-2.2146,0;-1.0192,-5.73,0;-2.1737,-9.4002,0;1.2929,-7.9923,0;2.6938,1.3169,0;-3.4608,-8.2412,0;.1339,-9.2794,0;-.1728,-4.1413,0;1.7595,-5.8814,0;.8331,-3.0226,0;2.7671,-4.7641,0;3.7858,.5023,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.442,-8.0406,0;-2.1851,-7.3715,0;-.8098,-6.5914,0;-1.5159,-6.6284,0;-.7358,-8.0037,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;.757,-6.993,0;3.8008,-2.3186,0;-3.7954,-8.6128,0;.5055,-9.614,0;
Duplicates	CHEMBL106699_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p0.sdf