CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4581_t1 (1825)

Formula C₁₄H₁₃N₆O₃

MW 313.3

InChIKey MPOOSISOPZQAFT-QGYQWPBHNA-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 1

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 -0.4

logP 0.8866

PSA 145.49

MR 92.5168

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.66297

PM7_Total_Energy_ev -3898.52183

PM7_Electronic_Energy_ev -26458.03063

PM7_Dipole_Debye 33.10131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.693

PM7_LUMO_Energy_ev 0.726

PM7_COSMO_Area_square_ang 319

PM7_COSMO_Volue_cubic_ang 344.43

PM7_Electron_Affinity_ev -0.726

PM7_Ionization_Energy_ev 4.693

PM7_Energy_Gap_ev 5.419

PM7_Global_Hardness_ev 2.7095

PM7_Global_Softness_ev 0.3690717844620779

PM7_Chemical_Potential_ev -1.9835

PM7_Electronigativity_ev 1.9835

PM7_Back_Donation_Energy_ev -0.677375

PM7_Electrophilicity_ev 0.7260144399335671

OPENEYE_Name 4-[[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methylamino]benzoate

SMILES c1cc(ccc1C(=O)[O-])NCC2C=Nc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES OC(=O)c1ccc(cc1)NC[C@@H]1C=Nc2c(N1)c(=O)[nH]c(n2)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/h1-4,6,9,16,18H,5H2,(H,22,23)(H3,15,19,20,21)/p-1/fC14H13N6O3/h20H,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/h1-4,6,9,16,18H,5H2,(H,22,23)(H3,15,19,20,21)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,21,22,23/E:(1,2)(3,4)(22,23)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNNNNOOO-HHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s10;s10;s7s10;s8d11;s8d13;s9s11;s11;s6s14;d9;d12;s12;s1;s2;s3;s4;s10;s13;s14;s14;s15;s18;s19;s19;s20;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-4.8838,-3.2898,0;0,1.0057,0;-.5954,-1.6456,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;2.6037,-1.4989,0;-5.528,-2.525,0;-5.224,-4.2301,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;-.4925,.0864,0;-.4337,1.2544,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;.8677,-.9978,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.6135,-2.9683,0;

Duplicates ChEBI4581_t1;ChEBI17839_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t1.sdf

Formula	C₁₄H₁₃N₆O₃
MW	313.3
InChIKey	MPOOSISOPZQAFT-QGYQWPBHNA-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	1
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	-0.4
logP	0.8866
PSA	145.49
MR	92.5168
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.66297
PM7_Total_Energy_ev	-3898.52183
PM7_Electronic_Energy_ev	-26458.03063
PM7_Dipole_Debye	33.10131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.693
PM7_LUMO_Energy_ev	0.726
PM7_COSMO_Area_square_ang	319
PM7_COSMO_Volue_cubic_ang	344.43
PM7_Electron_Affinity_ev	-0.726
PM7_Ionization_Energy_ev	4.693
PM7_Energy_Gap_ev	5.419
PM7_Global_Hardness_ev	2.7095
PM7_Global_Softness_ev	0.3690717844620779
PM7_Chemical_Potential_ev	-1.9835
PM7_Electronigativity_ev	1.9835
PM7_Back_Donation_Energy_ev	-0.677375
PM7_Electrophilicity_ev	0.7260144399335671
OPENEYE_Name	4-[[(6~{R})-2-amino-4-oxo-5,6-dihydro-3~{H}-pteridin-6-yl]methylamino]benzoate
SMILES	c1cc(ccc1C(=O)[O-])NCC2C=Nc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	OC(=O)c1ccc(cc1)NC[C@@H]1C=Nc2c(N1)c(=O)[nH]c(n2)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/h1-4,6,9,16,18H,5H2,(H,22,23)(H3,15,19,20,21)/p-1/fC14H13N6O3/h20H,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/h1-4,6,9,16,18H,5H2,(H,22,23)(H3,15,19,20,21)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,21,22,23/E:(1,2)(3,4)(22,23)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNNNNOOO-HHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s10;s10;s7s10;s8d11;s8d13;s9s11;s11;s6s14;d9;d12;s12;s1;s2;s3;s4;s10;s13;s14;s14;s15;s18;s19;s19;s20;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;;3.4735,1.0079,0;-4.8838,-3.2898,0;0,1.0057,0;-.5954,-1.6456,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;2.6037,-1.4989,0;-5.528,-2.525,0;-5.224,-4.2301,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;-.4925,.0864,0;-.4337,1.2544,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;.8677,-.9978,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.6135,-2.9683,0;
Duplicates	ChEBI4581_t1;ChEBI17839_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t1.sdf