CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04196 (4503)

Formula C₁₄H₁₂N₆O₃

MW 312.29

InChIKey JOAQINSXLLMRCV-UNJAEYECNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 1.2598

PSA 146.88

MR 83.1101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.87585

PM7_Total_Energy_ev -3883.89275

PM7_Electronic_Energy_ev -25404.71203

PM7_Dipole_Debye 8.51663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.52

PM7_COSMO_Area_square_ang 320.5

PM7_COSMO_Volue_cubic_ang 339.97

PM7_Electron_Affinity_ev 1.52

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.6470573997233746

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

SMILES c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N

Canonical_SMILES OC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N

InChI 1/C14H12N6O3/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/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h20,22H,15H2

InChI_3D 1S/C14H12N6O3/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/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

AuxInfo 1/1/N:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,22,23/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,23,22/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s9;s5d10;d8s9;s10d12;s11s12;s12;s7s14;d11;d13;s13;s1;s2;s3;s4;s5;s14;s14;s18;s19;s19;s20;s23;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-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;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;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;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.5053,.746,0;

Duplicates DB04196

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04196.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04196.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04196.sdf

Formula	C₁₄H₁₂N₆O₃
MW	312.29
InChIKey	JOAQINSXLLMRCV-UNJAEYECNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	1.2598
PSA	146.88
MR	83.1101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.87585
PM7_Total_Energy_ev	-3883.89275
PM7_Electronic_Energy_ev	-25404.71203
PM7_Dipole_Debye	8.51663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.52
PM7_COSMO_Area_square_ang	320.5
PM7_COSMO_Volue_cubic_ang	339.97
PM7_Electron_Affinity_ev	1.52
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.6470573997233746
OPENEYE_Name	4-[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methylamino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(=O)[nH]c(n3)N
Canonical_SMILES	OC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N
InChI	1/C14H12N6O3/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/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/f/h20,22H,15H2
InChI_3D	1S/C14H12N6O3/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/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
AuxInfo	1/1/N:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,22,23/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,5,6,7,9,8,10,11,13,12,19,20,15,16,17,18,21,23,22/E:(1,2)(3,4)/rA:35nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;s9;s5d10;d8s9;s10d12;s11s12;s12;s7s14;d11;d13;s13;s1;s2;s3;s4;s5;s14;s14;s18;s19;s19;s20;s23;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-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;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;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;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.5053,.746,0;
Duplicates	DB04196
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04196.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04196.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04196.sdf