CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03038_t0 (3315)

Formula C₂₀H₂₁N₉O₄

MW 451.44

InChIKey MXAFDBCLWLMXSI-UGJMFJKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.56

logP 0.9196

PSA 208.42

MR 116.791

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.17848

PM7_Total_Energy_ev -5595.11877

PM7_Electronic_Energy_ev -49247.84776

PM7_Dipole_Debye 12.04231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 411.96

PM7_COSMO_Volue_cubic_ang 521.1

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.44494680354643

OPENEYE_Name (2~{S})-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2~{H}-tetrazol-5-yl)butanoic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCc2nn[nH]n2)CCc3c[nH]c4c3c(=O)nc([nH]4)N

Canonical_SMILES Nc1nc(=O)c2c([nH]1)[nH]cc2CCc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCc1nn[nH]n1

InChI 1/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/f/h22-24,28,32H,21H2

InChI_3D 1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1

AuxInfo 1/1/N:3,4,16,1,2,17,19,18,5,8,7,9,20,11,6,10,14,12,15,13,28,25,29,27,24,21,22,23,26,31,30,32,33/E:(1,2)(4,5)(26,27)(28,29)(32,33)/F:3,4,16,1,2,17,19,18,5,8,7,9,20,11,6,10,14,12,15,13,28,25,29,27,24,22,21,26,23,31,30,33,32/E:(1,2)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;d6;;s6;;s7;;s8;s9s16;s11;s18;s15s19;s11;d11;d21;s12d13;s5s10;s22s23;s10s13;s13;s14s20;d12;d14;d15;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;s27;s28;s28;s29;s33;/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;2.4246,10.2635,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.8575,5.7162,0;.5464,7.7194,0;.6181,1.9021,0;.309,.951,0;2.1156,9.3125,0;1.8065,8.3614,0;1.4975,7.4104,0;1.8343,11.0708,0;3.3771,10.5697,0;2.4227,11.8812,0;-2.6938,-.311,0;0,-1.6294,0;3.3762,11.5743,0;-1.8258,-1.8147,0;-3.5591,-1.818,0;1.1884,6.4593,0;-1.8258,1.1969,0;2.8357,5.924,0;-.1968,7.0503,0;.3385,8.6976,0;2.7087,4.1285,0;.2357,4.9321,0;2.2447,2.6973,0;-.2304,3.5016,0;1.092,-.8146,0;1.0936,1.7476,0;.1426,2.0566,0;-.1665,1.1056,0;.7846,.7965,0;1.64,9.467,0;2.5911,9.1579,0;1.331,8.516,0;2.282,8.2069,0;1.973,7.2559,0;.1545,-2.1049,0;3.7801,11.869,0;-1.8261,-2.3147,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;.6993,6.3554,0;-.137,8.8521,0;

Duplicates DB03038_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03038_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03038_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03038_t0.sdf

Formula	C₂₀H₂₁N₉O₄
MW	451.44
InChIKey	MXAFDBCLWLMXSI-UGJMFJKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.56
logP	0.9196
PSA	208.42
MR	116.791
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.17848
PM7_Total_Energy_ev	-5595.11877
PM7_Electronic_Energy_ev	-49247.84776
PM7_Dipole_Debye	12.04231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	411.96
PM7_COSMO_Volue_cubic_ang	521.1
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.44494680354643
OPENEYE_Name	(2~{S})-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(2~{H}-tetrazol-5-yl)butanoic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCc2nn[nH]n2)CCc3c[nH]c4c3c(=O)nc([nH]4)N
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)[nH]cc2CCc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCc1nn[nH]n1
InChI	1/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/f/h22-24,28,32H,21H2
InChI_3D	1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1
AuxInfo	1/1/N:3,4,16,1,2,17,19,18,5,8,7,9,20,11,6,10,14,12,15,13,28,25,29,27,24,21,22,23,26,31,30,32,33/E:(1,2)(4,5)(26,27)(28,29)(32,33)/F:3,4,16,1,2,17,19,18,5,8,7,9,20,11,6,10,14,12,15,13,28,25,29,27,24,22,21,26,23,31,30,33,32/E:(1,2)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;d6;;s6;;s7;;s8;s9s16;s11;s18;s15s19;s11;d11;d21;s12d13;s5s10;s22s23;s10s13;s13;s14s20;d12;d14;d15;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s26;s27;s28;s28;s29;s33;/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;2.4246,10.2635,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.8575,5.7162,0;.5464,7.7194,0;.6181,1.9021,0;.309,.951,0;2.1156,9.3125,0;1.8065,8.3614,0;1.4975,7.4104,0;1.8343,11.0708,0;3.3771,10.5697,0;2.4227,11.8812,0;-2.6938,-.311,0;0,-1.6294,0;3.3762,11.5743,0;-1.8258,-1.8147,0;-3.5591,-1.818,0;1.1884,6.4593,0;-1.8258,1.1969,0;2.8357,5.924,0;-.1968,7.0503,0;.3385,8.6976,0;2.7087,4.1285,0;.2357,4.9321,0;2.2447,2.6973,0;-.2304,3.5016,0;1.092,-.8146,0;1.0936,1.7476,0;.1426,2.0566,0;-.1665,1.1056,0;.7846,.7965,0;1.64,9.467,0;2.5911,9.1579,0;1.331,8.516,0;2.282,8.2069,0;1.973,7.2559,0;.1545,-2.1049,0;3.7801,11.869,0;-1.8261,-2.3147,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;.6993,6.3554,0;-.137,8.8521,0;
Duplicates	DB03038_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03038_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03038_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03038_t0.sdf