CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106699_p7 (7091)

Formula C₂₀H₂₁N₆O₆

MW 441.42

InChIKey KJKYBYBHOJCFEZ-SIRPNHDBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.17

logP 1.2519

PSA 211.27

MR 114.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.88733

PM7_Total_Energy_ev -5629.62185

PM7_Electronic_Energy_ev -50166.39836

PM7_Dipole_Debye 25.41642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.886

PM7_LUMO_Energy_ev 1.272

PM7_COSMO_Area_square_ang 382.66

PM7_COSMO_Volue_cubic_ang 495.06

PM7_Electron_Affinity_ev -1.272

PM7_Ionization_Energy_ev 4.886

PM7_Energy_Gap_ev 6.158

PM7_Global_Hardness_ev 3.079

PM7_Global_Softness_ev 0.3247807729782397

PM7_Chemical_Potential_ev -1.807

PM7_Electronigativity_ev 1.807

PM7_Back_Donation_Energy_ev -0.76975

PM7_Electrophilicity_ev 0.5302450470932121

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

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])C[NH2+]Cc2coc3c2c(nc(n3)N)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)C[NH2+]Cc1coc2c1c(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)/p-1/fC20H21N6O6/h23-24H,21-22H2/q-1

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)/p+1/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.5721,-5.8237,0;5.2222,-5.2876,0;3.2615,-4.8677,0;4.9116,-4.3316,0;3.2858,.5023,0;1.736,-.0012,0;4.5508,-6.0288,0;3.9297,-4.1168,0;2.6938,-.3125,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.8598,-6.9799,0;5.8138,-10.35,0;7.098,-7.83,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.5048,-9.399,0;5.1958,-8.4479,0;6.1469,-8.1389,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;5.8379,-7.1879,0;3.3117,-2.2146,0;4.1906,-7.723,0;6.7919,-10.558,0;7.3059,-6.8518,0;2.6938,1.3169,0;5.1446,-11.0931,0;7.8411,-8.4991,0;3.238,-6.1957,0;5.7111,-5.3923,0;2.7721,-4.7651,0;5.2473,-3.961,0;3.7858,.5023,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.9803,-9.2445,0;5.0293,-9.5535,0;5.0414,-7.9724,0;4.7203,-8.6024,0;6.3014,-8.6145,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;6.1725,-6.8163,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL106699_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p7.sdf

Formula	C₂₀H₂₁N₆O₆
MW	441.42
InChIKey	KJKYBYBHOJCFEZ-SIRPNHDBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.17
logP	1.2519
PSA	211.27
MR	114.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.88733
PM7_Total_Energy_ev	-5629.62185
PM7_Electronic_Energy_ev	-50166.39836
PM7_Dipole_Debye	25.41642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.886
PM7_LUMO_Energy_ev	1.272
PM7_COSMO_Area_square_ang	382.66
PM7_COSMO_Volue_cubic_ang	495.06
PM7_Electron_Affinity_ev	-1.272
PM7_Ionization_Energy_ev	4.886
PM7_Energy_Gap_ev	6.158
PM7_Global_Hardness_ev	3.079
PM7_Global_Softness_ev	0.3247807729782397
PM7_Chemical_Potential_ev	-1.807
PM7_Electronigativity_ev	1.807
PM7_Back_Donation_Energy_ev	-0.76975
PM7_Electrophilicity_ev	0.5302450470932121
OPENEYE_Name	(2~{S})-2-[[4-[[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methylammonio]methyl]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])C[NH2+]Cc2coc3c2c(nc(n3)N)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)C[NH2+]Cc1coc2c1c(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)/p-1/fC20H21N6O6/h23-24H,21-22H2/q-1
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)/p+1/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOO-O-HHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:3.5721,-5.8237,0;5.2222,-5.2876,0;3.2615,-4.8677,0;4.9116,-4.3316,0;3.2858,.5023,0;1.736,-.0012,0;4.5508,-6.0288,0;3.9297,-4.1168,0;2.6938,-.3125,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;4.8598,-6.9799,0;5.8138,-10.35,0;7.098,-7.83,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.5048,-9.399,0;5.1958,-8.4479,0;6.1469,-8.1389,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;5.8379,-7.1879,0;3.3117,-2.2146,0;4.1906,-7.723,0;6.7919,-10.558,0;7.3059,-6.8518,0;2.6938,1.3169,0;5.1446,-11.0931,0;7.8411,-8.4991,0;3.238,-6.1957,0;5.7111,-5.3923,0;2.7721,-4.7651,0;5.2473,-3.961,0;3.7858,.5023,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.9803,-9.2445,0;5.0293,-9.5535,0;5.0414,-7.9724,0;4.7203,-8.6024,0;6.3014,-8.6145,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;6.1725,-6.8163,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL106699_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106699_p7.sdf