CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04400_t0 (4712)

Formula C₉H₁₃N₅O₃

MW 239.23

InChIKey FEMXZDUTFRTWPE-LAZLMJCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -1.2534

PSA 136.62

MR 68.6684

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.73208

PM7_Total_Energy_ev -3097.03715

PM7_Electronic_Energy_ev -19608.15433

PM7_Dipole_Debye 12.53019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 243.52

PM7_COSMO_Volue_cubic_ang 261.39

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.7027105067064086

OPENEYE_Name 2-amino-6-[(1~{R},2~{S})-1,2-dihydroxypropyl]-7,8-dihydro-1~{H}-pteridin-4-one

SMILES c12c([nH]c(nc1=O)N)NCC(=N2)C(C(C)O)O

Canonical_SMILES C[C@@H]([C@@H](C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O

InChI 1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,13H,10H2

InChI_3D 1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1

AuxInfo 1/1/N:7,6,9,4,1,8,2,3,5,14,13,10,12,11,17,16,15/F:m/rA:30cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1d4;s3d5;s2s5;s2s6;s5;d3;s8;s9;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s16;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.3641,-1.3665,0;-1.2294,-1.8678,0;-.4922,.9179,0;-.1728,1.4749,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-3.0286,-1.7543,0;-1.1159,-.0686,0;-1.9812,-.5698,0;2.5999,2.0124,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;.1359,-1.3658,0;-1.4788,-2.3011,0;

Duplicates DB04400_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t0.sdf

Formula	C₉H₁₃N₅O₃
MW	239.23
InChIKey	FEMXZDUTFRTWPE-LAZLMJCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-1.2534
PSA	136.62
MR	68.6684
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.73208
PM7_Total_Energy_ev	-3097.03715
PM7_Electronic_Energy_ev	-19608.15433
PM7_Dipole_Debye	12.53019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	243.52
PM7_COSMO_Volue_cubic_ang	261.39
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.7027105067064086
OPENEYE_Name	2-amino-6-[(1~{R},2~{S})-1,2-dihydroxypropyl]-7,8-dihydro-1~{H}-pteridin-4-one
SMILES	c12c([nH]c(nc1=O)N)NCC(=N2)C(C(C)O)O
Canonical_SMILES	C[C@@H]([C@@H](C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
InChI	1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,13H,10H2
InChI_3D	1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
AuxInfo	1/1/N:7,6,9,4,1,8,2,3,5,14,13,10,12,11,17,16,15/F:m/rA:30cCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1d4;s3d5;s2s5;s2s6;s5;d3;s8;s9;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;s14;s16;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5959,-1.5037,0;-.8653,-.5012,0;-1.7306,-1.0025,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.3641,-1.3665,0;-1.2294,-1.8678,0;-.4922,.9179,0;-.1728,1.4749,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-3.0286,-1.7543,0;-1.1159,-.0686,0;-1.9812,-.5698,0;2.5999,2.0124,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;.1359,-1.3658,0;-1.4788,-2.3011,0;
Duplicates	DB04400_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t0.sdf