CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04425_t1 (4736)

Formula C₉H₁₃N₅O₄

MW 255.23

InChIKey VFVVPBBLCNJQRK-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 5

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 -2.98

logP -1.6624

PSA 153.36

MR 68.5741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.27775

PM7_Total_Energy_ev -3392.36228

PM7_Electronic_Energy_ev -21548.07105

PM7_Dipole_Debye 4.91207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.435

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 255.53

PM7_COSMO_Volue_cubic_ang 274.46

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 7.435

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -3.753

PM7_Electronigativity_ev 3.753

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 1.912684546442151

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

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

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

InChI 1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,12,15-16H,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/h3-4,12,15-16H,1-2H2,(H4,10,11,13,14,18)/t3-,4+/m0/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;s1s4;s2d5;s2s6;s3s5;s5;d3;s7;d8;s9;s4;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s16;s18;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5644,-1.9966,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;.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;-3.5489,-2.1721,0;.0488,-2.4104,0;-1.4044,-2.8056,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-2.6521,-1.5044,0;-2.4766,-2.4889,0;-1.6677,-1.3289,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.871,-1.7897,0;-.9342,-2.9757,0;

Duplicates DB04425_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t1.sdf

Formula	C₉H₁₃N₅O₄
MW	255.23
InChIKey	VFVVPBBLCNJQRK-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	5
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	-2.98
logP	-1.6624
PSA	153.36
MR	68.5741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.27775
PM7_Total_Energy_ev	-3392.36228
PM7_Electronic_Energy_ev	-21548.07105
PM7_Dipole_Debye	4.91207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.435
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	255.53
PM7_COSMO_Volue_cubic_ang	274.46
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	7.435
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-3.753
PM7_Electronigativity_ev	3.753
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	1.912684546442151
OPENEYE_Name	(6~{S})-2-amino-6-[(2~{R})-2,3-dihydroxypropanoyl]-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)C(=O)C(CO)O
Canonical_SMILES	OC[C@H](C(=O)[C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O
InChI	1/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,12,15-16H,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/h3-4,12,15-16H,1-2H2,(H4,10,11,13,14,18)/t3-,4+/m0/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;s1s4;s2d5;s2s6;s3s5;s5;d3;s7;d8;s9;s4;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s16;s18;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;0,1.0057,0;-2.5644,-1.9966,0;-.5954,-1.6456,0;-1.5799,-1.8211,0;.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;-3.5489,-2.1721,0;.0488,-2.4104,0;-1.4044,-2.8056,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-2.6521,-1.5044,0;-2.4766,-2.4889,0;-1.6677,-1.3289,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-3.871,-1.7897,0;-.9342,-2.9757,0;
Duplicates	DB04425_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04425_t1.sdf