CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4581_t0 (1824)

Formula C₁₄H₁₄N₆O₃

MW 314.3

InChIKey WBFYVDCHGVNRBH-BQFCJWLENA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 0.8882

PSA 145.49

MR 92.5168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.3969

PM7_Total_Energy_ev -3911.29562

PM7_Electronic_Energy_ev -26198.77288

PM7_Dipole_Debye 10.457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 324.34

PM7_COSMO_Volue_cubic_ang 345.34

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.8330652173913045

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

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)/f/h17,20,22H,15H2

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:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,21,22,23/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,21,23,22/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s10;s10;s7d10;s8d11;s8s13;s9s11;s11;s6s14;d9;d12;s12;s1;s2;s3;s4;s13;s13;s14;s14;s17;s18;s19;s19;s20;s23;/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;2.6037,-1.4989,0;-5.208,1.9978,0;-6.0719,.4966,0;-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;-6.5053,.746,0;

Duplicates ChEBI4581_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t0.sdf

Formula	C₁₄H₁₄N₆O₃
MW	314.3
InChIKey	WBFYVDCHGVNRBH-BQFCJWLENA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	0.8882
PSA	145.49
MR	92.5168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.3969
PM7_Total_Energy_ev	-3911.29562
PM7_Electronic_Energy_ev	-26198.77288
PM7_Dipole_Debye	10.457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	324.34
PM7_COSMO_Volue_cubic_ang	345.34
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.8330652173913045
OPENEYE_Name	4-[(2-amino-4-oxo-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]benzoic acid
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)/f/h17,20,22H,15H2
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:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,21,22,23/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,13,5,6,10,7,8,9,12,11,19,20,17,15,16,18,21,23,22/E:(1,2)(3,4)/rA:37nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;s10;s10;s7d10;s8d11;s8s13;s9s11;s11;s6s14;d9;d12;s12;s1;s2;s3;s4;s13;s13;s14;s14;s17;s18;s19;s19;s20;s23;/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;2.6037,-1.4989,0;-5.208,1.9978,0;-6.0719,.4966,0;-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;-6.5053,.746,0;
Duplicates	ChEBI4581_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4581_t0.sdf