CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04425_t0 (4735)

Formula C₉H₁₃N₅O₄

MW 255.23

InChIKey YQIFAMYNGGOTFB-JFOIYUNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.37

logP -2.281

PSA 156.85

MR 69.8302

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.519

PM7_Total_Energy_ev -3392.75926

PM7_Electronic_Energy_ev -21527.96715

PM7_Dipole_Debye 6.75083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 252.83

PM7_COSMO_Volue_cubic_ang 272.92

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 2.529545582226762

OPENEYE_Name 2-amino-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]-7,8-dihydro-3~{H}-pteridin-4-one

SMILES c12c(nc([nH]c1=O)N)NCC(=N2)C(C(CO)O)O

Canonical_SMILES Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@@H]([C@@H](CO)O)O

InChI 1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/f/h11,14H,10H2

InChI_3D 1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1

AuxInfo 1/1/N:6,7,4,9,1,8,2,3,5,14,12,10,11,13,16,18,17,15/F:m/rA:31cCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1d4;s2d5;s2s6;s3s5;s5;d3;s7;s8;s9;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s16;s17;s18;/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;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-3.4613,-2.0049,0;-.3641,-1.3665,0;-2.2319,-.1371,0;-.4922,.9179,0;-.1728,1.4749,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-1.1159,-.0686,0;-1.48,-1.4351,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.4605,-2.5049,0;.1359,-1.3658,0;-2.7319,-.1379,0;

Duplicates DB04425_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t0.sdf

Formula	C₉H₁₃N₅O₄
MW	255.23
InChIKey	YQIFAMYNGGOTFB-JFOIYUNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.37
logP	-2.281
PSA	156.85
MR	69.8302
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.519
PM7_Total_Energy_ev	-3392.75926
PM7_Electronic_Energy_ev	-21527.96715
PM7_Dipole_Debye	6.75083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	252.83
PM7_COSMO_Volue_cubic_ang	272.92
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	2.529545582226762
OPENEYE_Name	2-amino-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]-7,8-dihydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(=N2)C(C(CO)O)O
Canonical_SMILES	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@@H]([C@@H](CO)O)O
InChI	1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/f/h11,14H,10H2
InChI_3D	1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
AuxInfo	1/1/N:6,7,4,9,1,8,2,3,5,14,12,10,11,13,16,18,17,15/F:m/rA:31cCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:d1;s1;;;s4;;s4;s7s8;s1d4;s2d5;s2s6;s3s5;s5;d3;s7;s8;s9;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s16;s17;s18;/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;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-3.4613,-2.0049,0;-.3641,-1.3665,0;-2.2319,-.1371,0;-.4922,.9179,0;-.1728,1.4749,0;-2.3453,-1.9363,0;-2.8466,-1.071,0;-1.1159,-.0686,0;-1.48,-1.4351,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.4605,-2.5049,0;.1359,-1.3658,0;-2.7319,-.1379,0;
Duplicates	DB04425_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t0.sdf