CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08131 (7686)

Formula C₂₀H₂₃N₅O₄

MW 397.43

InChIKey MYENGRJSPURSQB-VMJNTYQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.4297

PSA 153.96

MR 109.375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.47524

PM7_Total_Energy_ev -4880.12069

PM7_Electronic_Energy_ev -41271.43326

PM7_Dipole_Debye 6.91402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 387.73

PM7_COSMO_Volue_cubic_ang 481.73

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.194856448553817

OPENEYE_Name (2~{S})-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methyl-butanoic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)C(C)C)CCc2c[nH]c3c2c(=O)[nH]c(n3)N

Canonical_SMILES CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N)C

InChI 1/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/f/h22-23,25,28H,21H2

InChI_3D 1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

AuxInfo 1/1/N:15,16,3,4,17,1,2,18,5,20,8,7,9,6,19,10,13,11,14,12,24,22,25,21,23,27,26,28,29/E:(1,2)(3,4)(6,7)(28,29)/F:15,16,3,4,17,1,2,18,5,20,8,7,9,6,19,10,13,11,14,12,24,22,25,21,23,27,26,29,28/E:(1,2)(3,4)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;d6;s6;;s7;;;;s8;s9s17;s14;s15s16s19;s10d12;s5s10;s11s12;s12;s13s19;d11;d13;d14;s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s24;s25;s29;/rC:2.2197,4.0239,0;.5697,4.5601,0;1.9091,3.0679,0;.259,3.6041,0;.592,-.8146,0;-.9578,-.311,0;1.5485,4.7651,0;.9271,2.8531,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.8575,5.7162,0;2.1937,7.1841,0;4.4048,7.5171,0;5.0468,6.257,0;.6181,1.9021,0;.309,.951,0;3.1447,6.8751,0;4.0958,6.566,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;2.8357,5.924,0;-1.8258,1.1969,0;1.1884,6.4593,0;1.4505,6.515,0;1.9858,8.1623,0;2.7087,4.1285,0;.2357,4.9321,0;2.2447,2.6973,0;-.2304,3.5016,0;1.092,-.8146,0;3.9293,7.6716,0;4.8803,7.3626,0;4.5593,7.9926,0;5.2013,6.7325,0;4.8923,5.7815,0;5.5223,6.1025,0;.1426,2.0566,0;1.0936,1.7476,0;-.1665,1.1056,0;.7846,.7965,0;3.2992,7.3506,0;3.9412,6.0905,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;3.1702,5.5525,0;1.5103,8.3168,0;

Duplicates DB08131

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08131.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08131.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08131.sdf

Formula	C₂₀H₂₃N₅O₄
MW	397.43
InChIKey	MYENGRJSPURSQB-VMJNTYQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.4297
PSA	153.96
MR	109.375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.47524
PM7_Total_Energy_ev	-4880.12069
PM7_Electronic_Energy_ev	-41271.43326
PM7_Dipole_Debye	6.91402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	387.73
PM7_COSMO_Volue_cubic_ang	481.73
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.194856448553817
OPENEYE_Name	(2~{S})-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methyl-butanoic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)C(C)C)CCc2c[nH]c3c2c(=O)[nH]c(n3)N
Canonical_SMILES	CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N)C
InChI	1/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/f/h22-23,25,28H,21H2
InChI_3D	1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1
AuxInfo	1/1/N:15,16,3,4,17,1,2,18,5,20,8,7,9,6,19,10,13,11,14,12,24,22,25,21,23,27,26,28,29/E:(1,2)(3,4)(6,7)(28,29)/F:15,16,3,4,17,1,2,18,5,20,8,7,9,6,19,10,13,11,14,12,24,22,25,21,23,27,26,29,28/E:(1,2)(3,4)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;d6;s6;;s7;;;;s8;s9s17;s14;s15s16s19;s10d12;s5s10;s11s12;s12;s13s19;d11;d13;d14;s14;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s24;s25;s29;/rC:2.2197,4.0239,0;.5697,4.5601,0;1.9091,3.0679,0;.259,3.6041,0;.592,-.8146,0;-.9578,-.311,0;1.5485,4.7651,0;.9271,2.8531,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.8575,5.7162,0;2.1937,7.1841,0;4.4048,7.5171,0;5.0468,6.257,0;.6181,1.9021,0;.309,.951,0;3.1447,6.8751,0;4.0958,6.566,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;2.8357,5.924,0;-1.8258,1.1969,0;1.1884,6.4593,0;1.4505,6.515,0;1.9858,8.1623,0;2.7087,4.1285,0;.2357,4.9321,0;2.2447,2.6973,0;-.2304,3.5016,0;1.092,-.8146,0;3.9293,7.6716,0;4.8803,7.3626,0;4.5593,7.9926,0;5.2013,6.7325,0;4.8923,5.7815,0;5.5223,6.1025,0;.1426,2.0566,0;1.0936,1.7476,0;-.1665,1.1056,0;.7846,.7965,0;3.2992,7.3506,0;3.9412,6.0905,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;3.1702,5.5525,0;1.5103,8.3168,0;
Duplicates	DB08131
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08131.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08131.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08131.sdf