CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17839_t0 (6664)

Formula C₁₄H₁₃N₆O₃

MW 313.3

InChIKey WBFYVDCHGVNRBH-VGPSRTESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.8882

PSA 145.49

MR 92.5168

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.39491

PM7_Total_Energy_ev -3899.09958

PM7_Electronic_Energy_ev -25856.7065

PM7_Dipole_Debye 38.4268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.729

PM7_LUMO_Energy_ev 0.897

PM7_COSMO_Area_square_ang 321.63

PM7_COSMO_Volue_cubic_ang 342.96

PM7_Electron_Affinity_ev -0.897

PM7_Ionization_Energy_ev 4.729

PM7_Energy_Gap_ev 5.626

PM7_Global_Hardness_ev 2.813

PM7_Global_Softness_ev 0.35549235691432635

PM7_Chemical_Potential_ev -1.916

PM7_Electronigativity_ev 1.916

PM7_Back_Donation_Energy_ev -0.70325

PM7_Electrophilicity_ev 0.6525161749022396

OPENEYE_Name 4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoate

SMILES c1cc(ccc1C(=O)[O-])NCC2=Nc3c(nc([nH]c3=O)N)NC2

Canonical_SMILES OC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N

InChI 1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/fC14H13N6O3/h17,20H,15H2/q-1

InChI_3D 1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

AuxInfo 1/1/N:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,22,21,23/E:(1,2)(3,4)(22,23)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNNNNO-OOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s10;s10;s7d10;s8d11;s8s13;s9s11;s11;s6s14;s12;d9;d12;s1;s2;s3;s4;s13;s13;s14;s14;s17;s18;s19;s19;s20;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-5.2066,.9978,0;0,1.0057,0;-.8653,-.5012,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.7299,-1.5025,0;

Duplicates ChEBI17839_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17839_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17839_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17839_t0.sdf

Formula	C₁₄H₁₃N₆O₃
MW	313.3
InChIKey	WBFYVDCHGVNRBH-VGPSRTESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.8882
PSA	145.49
MR	92.5168
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.39491
PM7_Total_Energy_ev	-3899.09958
PM7_Electronic_Energy_ev	-25856.7065
PM7_Dipole_Debye	38.4268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.729
PM7_LUMO_Energy_ev	0.897
PM7_COSMO_Area_square_ang	321.63
PM7_COSMO_Volue_cubic_ang	342.96
PM7_Electron_Affinity_ev	-0.897
PM7_Ionization_Energy_ev	4.729
PM7_Energy_Gap_ev	5.626
PM7_Global_Hardness_ev	2.813
PM7_Global_Softness_ev	0.35549235691432635
PM7_Chemical_Potential_ev	-1.916
PM7_Electronigativity_ev	1.916
PM7_Back_Donation_Energy_ev	-0.70325
PM7_Electrophilicity_ev	0.6525161749022396
OPENEYE_Name	4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoate
SMILES	c1cc(ccc1C(=O)[O-])NCC2=Nc3c(nc([nH]c3=O)N)NC2
Canonical_SMILES	OC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)nc([nH]c2=O)N
InChI	1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/fC14H13N6O3/h17,20H,15H2/q-1
InChI_3D	1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
AuxInfo	1/1/N:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,22,21,23/E:(1,2)(3,4)(22,23)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNNNNO-OOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s10;s10;s7d10;s8d11;s8s13;s9s11;s11;s6s14;s12;d9;d12;s1;s2;s3;s4;s13;s13;s14;s14;s17;s18;s19;s19;s20;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-5.2066,.9978,0;0,1.0057,0;-.8653,-.5012,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.7299,-1.5025,0;
Duplicates	ChEBI17839_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17839_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17839_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17839_t0.sdf