CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04357_p0_t0 (4670)

Formula C₁₄H₁₃N₆O₃

MW 313.3

InChIKey JOAQINSXLLMRCV-OMBNFDHQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 1.0912

PSA 148.39

MR 83.2021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.35019

PM7_Total_Energy_ev -3890.04535

PM7_Electronic_Energy_ev -25788.01323

PM7_Dipole_Debye 24.58104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.022

PM7_LUMO_Energy_ev -6.149

PM7_COSMO_Area_square_ang 322.21

PM7_COSMO_Volue_cubic_ang 340.6

PM7_Electron_Affinity_ev 6.149

PM7_Ionization_Energy_ev 11.022

PM7_Energy_Gap_ev 4.873

PM7_Global_Hardness_ev 2.4365

PM7_Global_Softness_ev 0.4104247896572953

PM7_Chemical_Potential_ev -8.5855

PM7_Electronigativity_ev 8.5855

PM7_Back_Donation_Energy_ev -0.609125

PM7_Electrophilicity_ev 15.126371896162528

OPENEYE_Name 4-[(2-amino-4-hydroxy-pteridin-1-ium-6-yl)methylamino]benzoic acid

SMILES c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O

Canonical_SMILES OC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc([nH+]2)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)/p+1/fC14H13N6O3/h19,21-22H,15H2/q+1

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)/p+1

AuxInfo 1/1/N:1,2,3,4,14,5,6,8,9,7,10,11,13,12,19,20,15,16,18,17,22,21,23/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,5,6,8,9,7,10,11,13,12,19,20,15,16,18,17,22,23,21/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;s9;s5d10;d7s9;d11s12;s10d12;s12;s8s14;d13;s11;s13;s1;s2;s3;s4;s5;s14;s14;s18;s19;s19;s20;s22;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;1.7371,0,0;-2.5974,-.5037,0;;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;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-5.208,1.9978,0;2.6037,-1.4989,0;-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;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;3.0367,-1.749,0;-6.5053,.746,0;

Duplicates DB04357_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04357_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04357_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04357_p0_t0.sdf

Formula	C₁₄H₁₃N₆O₃
MW	313.3
InChIKey	JOAQINSXLLMRCV-OMBNFDHQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	1.0912
PSA	148.39
MR	83.2021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.35019
PM7_Total_Energy_ev	-3890.04535
PM7_Electronic_Energy_ev	-25788.01323
PM7_Dipole_Debye	24.58104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.022
PM7_LUMO_Energy_ev	-6.149
PM7_COSMO_Area_square_ang	322.21
PM7_COSMO_Volue_cubic_ang	340.6
PM7_Electron_Affinity_ev	6.149
PM7_Ionization_Energy_ev	11.022
PM7_Energy_Gap_ev	4.873
PM7_Global_Hardness_ev	2.4365
PM7_Global_Softness_ev	0.4104247896572953
PM7_Chemical_Potential_ev	-8.5855
PM7_Electronigativity_ev	8.5855
PM7_Back_Donation_Energy_ev	-0.609125
PM7_Electrophilicity_ev	15.126371896162528
OPENEYE_Name	4-[(2-amino-4-hydroxy-pteridin-1-ium-6-yl)methylamino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O
Canonical_SMILES	OC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc([nH+]2)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)/p+1/fC14H13N6O3/h19,21-22H,15H2/q+1
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)/p+1
AuxInfo	1/1/N:1,2,3,4,14,5,6,8,9,7,10,11,13,12,19,20,15,16,18,17,22,21,23/E:(1,2)(3,4)(22,23)/F:1,2,3,4,14,5,6,8,9,7,10,11,13,12,19,20,15,16,18,17,22,23,21/E:(1,2)(3,4)/rA:36nCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;s9;s5d10;d7s9;d11s12;s10d12;s12;s8s14;d13;s11;s13;s1;s2;s3;s4;s5;s14;s14;s18;s19;s19;s20;s22;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;1.7371,0,0;-2.5974,-.5037,0;;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;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-5.208,1.9978,0;2.6037,-1.4989,0;-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;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;3.0367,-1.749,0;-6.5053,.746,0;
Duplicates	DB04357_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04357_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04357_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04357_p0_t0.sdf