CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04610_t0 (4920)

Formula C₁₆H₁₉N₅O₂

MW 313.36

InChIKey XMFJTCGUDFSWSW-ACBVFUGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.3887

PSA 116.39

MR 96.8386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.15723

PM7_Total_Energy_ev -3743.05852

PM7_Electronic_Energy_ev -28457.29952

PM7_Dipole_Debye 8.22797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 327.76

PM7_COSMO_Volue_cubic_ang 373.86

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.563507306626354

OPENEYE_Name (7~{S})-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one

SMILES c1ccc(cc1)CCC2(C(=Nc3c(nc([nH]c3=O)N)N2)CO)C

Canonical_SMILES OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N

InChI 1/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/f/h20-21H,17H2

InChI_3D 1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,14,16,15,6,10,7,8,9,11,12,21,17,18,20,19,23,22/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s10;s12;s6;s10;s12s14;s7d10;s8d11;s8s12;s9s11;s11;d9;s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s21;s23;/rC:-1.991,6.4111,0;-1.005,6.2441,0;-2.6331,5.6444,0;-.6576,5.3008,0;-2.2857,4.7011,0;-1.2962,4.5246,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-.9845,.8302,0;-.9505,3.5862,0;-1.5143,-.8772,0;-.6049,2.6478,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.3796,-1.3784,0;-2.1639,6.8802,0;-.6857,6.6288,0;-3.1257,5.73,0;-.1646,5.2174,0;-2.6067,4.3178,0;-.8967,.3379,0;-1.4767,.7424,0;-1.0722,1.3224,0;-.4813,3.759,0;-1.4197,3.4134,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.0741,2.475,0;-.1357,2.8207,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.3789,-1.8784,0;

Duplicates DB04610_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04610_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04610_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04610_t0.sdf

Formula	C₁₆H₁₉N₅O₂
MW	313.36
InChIKey	XMFJTCGUDFSWSW-ACBVFUGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.3887
PSA	116.39
MR	96.8386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.15723
PM7_Total_Energy_ev	-3743.05852
PM7_Electronic_Energy_ev	-28457.29952
PM7_Dipole_Debye	8.22797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	327.76
PM7_COSMO_Volue_cubic_ang	373.86
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.563507306626354
OPENEYE_Name	(7~{S})-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one
SMILES	c1ccc(cc1)CCC2(C(=Nc3c(nc([nH]c3=O)N)N2)CO)C
Canonical_SMILES	OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N
InChI	1/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/f/h20-21H,17H2
InChI_3D	1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,14,16,15,6,10,7,8,9,11,12,21,17,18,20,19,23,22/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s10;s12;s6;s10;s12s14;s7d10;s8d11;s8s12;s9s11;s11;d9;s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s21;s23;/rC:-1.991,6.4111,0;-1.005,6.2441,0;-2.6331,5.6444,0;-.6576,5.3008,0;-2.2857,4.7011,0;-1.2962,4.5246,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-.9845,.8302,0;-.9505,3.5862,0;-1.5143,-.8772,0;-.6049,2.6478,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-2.3796,-1.3784,0;-2.1639,6.8802,0;-.6857,6.6288,0;-3.1257,5.73,0;-.1646,5.2174,0;-2.6067,4.3178,0;-.8967,.3379,0;-1.4767,.7424,0;-1.0722,1.3224,0;-.4813,3.759,0;-1.4197,3.4134,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.0741,2.475,0;-.1357,2.8207,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.3789,-1.8784,0;
Duplicates	DB04610_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04610_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04610_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04610_t0.sdf