CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04400_t1 (4713)

Formula C₉H₁₃N₅O₃

MW 239.23

InChIKey HKCYZTKHPLJZDR-JFOIYUNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

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 -1.81

logP -0.6348

PSA 133.13

MR 67.4123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.43886

PM7_Total_Energy_ev -3097.3518

PM7_Electronic_Energy_ev -19532.82321

PM7_Dipole_Debye 3.128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.27

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 244.44

PM7_COSMO_Volue_cubic_ang 262.78

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 7.27

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -3.5925

PM7_Electronigativity_ev 3.5925

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 1.7547323249490143

OPENEYE_Name (6~{R})-2-amino-6-[(2~{S})-2-hydroxypropanoyl]-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one

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

Canonical_SMILES O=C([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)[C@@H](O)C

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

InChI_3D 1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+/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;s1s4;s3s5;s2d5;s2s6;s5;d3;d8;s9;s4;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s14;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-1.4044,-2.8056,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;.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;.0488,-2.4104,0;-1.7554,-.8366,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-1.8966,-2.8933,0;-.9121,-2.7178,0;-1.3166,-3.2978,0;-2.0721,-1.9089,0;.8677,-.9978,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.2256,-.6665,0;

Duplicates DB04400_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t1.sdf

Formula	C₉H₁₃N₅O₃
MW	239.23
InChIKey	HKCYZTKHPLJZDR-JFOIYUNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
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	-1.81
logP	-0.6348
PSA	133.13
MR	67.4123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.43886
PM7_Total_Energy_ev	-3097.3518
PM7_Electronic_Energy_ev	-19532.82321
PM7_Dipole_Debye	3.128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.27
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	244.44
PM7_COSMO_Volue_cubic_ang	262.78
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	7.27
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-3.5925
PM7_Electronigativity_ev	3.5925
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	1.7547323249490143
OPENEYE_Name	(6~{R})-2-amino-6-[(2~{S})-2-hydroxypropanoyl]-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)C(=O)C(C)O
Canonical_SMILES	O=C([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)[C@@H](O)C
InChI	1/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/f/h11,14H,10H2
InChI_3D	1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+/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;s1s4;s3s5;s2d5;s2s6;s5;d3;d8;s9;s4;s6;s6;s7;s7;s7;s9;s10;s11;s13;s14;s14;s17;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-1.4044,-2.8056,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;.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;.0488,-2.4104,0;-1.7554,-.8366,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-1.8966,-2.8933,0;-.9121,-2.7178,0;-1.3166,-3.2978,0;-2.0721,-1.9089,0;.8677,-.9978,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.2256,-.6665,0;
Duplicates	DB04400_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04400_t1.sdf