CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107051 (7490)

Formula C₁₄H₁₅N₄O₄

MW 303.3

InChIKey NTHHGQVLNVBJLR-YXXOGLLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 1.5909

PSA 129.42

MR 80.6607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.90524

PM7_Total_Energy_ev -3841.84299

PM7_Electronic_Energy_ev -26080.36259

PM7_Dipole_Debye 19.19491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.238

PM7_LUMO_Energy_ev -4.926

PM7_COSMO_Area_square_ang 315.69

PM7_COSMO_Volue_cubic_ang 341.97

PM7_Electron_Affinity_ev 4.926

PM7_Ionization_Energy_ev 12.238

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -8.582

PM7_Electronigativity_ev 8.582

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 10.07258260393873

OPENEYE_Name 5-[(2-amino-1,6-dimethyl-pyrimidin-1-ium-4-yl)amino]benzene-1,3-dicarboxylic acid

SMILES c1c(cc(cc1C(=O)O)Nc2cc([n+](c(n2)N)C)C)C(=O)O

Canonical_SMILES OC(=O)c1cc(Nc2cc(C)[n+](c(n2)N)C)cc(c1)C(=O)O

InChI 1/C14H14N4O4/c1-7-3-11(17-14(15)18(7)2)16-10-5-8(12(19)20)4-9(6-10)13(21)22/h3-6H,1-2H3,(H4,15,16,17,19,20,21,22)/p+1/fC14H15N4O4/h16,19,21H,15H2/q+1

InChI_3D 1S/C14H14N4O4/c1-7-3-11(17-14(15)18(7)2)16-10-5-8(12(19)20)4-9(6-10)13(21)22/h3-6H,1-2H3,(H4,15,16,17,19,20,21,22)/p+1

AuxInfo 1/6/N:13,14,4,1,2,3,8,5,6,7,9,11,12,10,17,18,15,16,19,21,20,22/E:(5,6)(8,9)(12,13)(19,20,21,22)/F:13,14,4,1,2,3,8,5,6,7,9,11,12,10,17,18,15,16,21,19,22,20/E:(5,6)(8,9)(12,13)(19,21)(20,22)/rA:37nCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4;s4;;s5;s6;s8;;d9s10;s8d10s14;s10;s7s9;d11;d12;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s17;s17;s18;s21;s22;/rC:3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;;3.4774,-2.0028,0;2.6099,-3.5053,0;1.7334,-1.9976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3441,-1.504,0;2.6113,-4.5053,0;-.8675,1.5026,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;.8674,-1.4976,0;4.3456,-.504,0;3.4781,-5.0041,0;5.2094,-2.0053,0;1.746,-5.0066,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-1.7476,0;5.6428,-1.7559,0;1.7468,-5.5066,0;

Duplicates CHEMBL107051

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107051.sdf

Formula	C₁₄H₁₅N₄O₄
MW	303.3
InChIKey	NTHHGQVLNVBJLR-YXXOGLLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	1.5909
PSA	129.42
MR	80.6607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.90524
PM7_Total_Energy_ev	-3841.84299
PM7_Electronic_Energy_ev	-26080.36259
PM7_Dipole_Debye	19.19491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.238
PM7_LUMO_Energy_ev	-4.926
PM7_COSMO_Area_square_ang	315.69
PM7_COSMO_Volue_cubic_ang	341.97
PM7_Electron_Affinity_ev	4.926
PM7_Ionization_Energy_ev	12.238
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-8.582
PM7_Electronigativity_ev	8.582
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	10.07258260393873
OPENEYE_Name	5-[(2-amino-1,6-dimethyl-pyrimidin-1-ium-4-yl)amino]benzene-1,3-dicarboxylic acid
SMILES	c1c(cc(cc1C(=O)O)Nc2cc([n+](c(n2)N)C)C)C(=O)O
Canonical_SMILES	OC(=O)c1cc(Nc2cc(C)[n+](c(n2)N)C)cc(c1)C(=O)O
InChI	1/C14H14N4O4/c1-7-3-11(17-14(15)18(7)2)16-10-5-8(12(19)20)4-9(6-10)13(21)22/h3-6H,1-2H3,(H4,15,16,17,19,20,21,22)/p+1/fC14H15N4O4/h16,19,21H,15H2/q+1
InChI_3D	1S/C14H14N4O4/c1-7-3-11(17-14(15)18(7)2)16-10-5-8(12(19)20)4-9(6-10)13(21)22/h3-6H,1-2H3,(H4,15,16,17,19,20,21,22)/p+1
AuxInfo	1/6/N:13,14,4,1,2,3,8,5,6,7,9,11,12,10,17,18,15,16,19,21,20,22/E:(5,6)(8,9)(12,13)(19,20,21,22)/F:13,14,4,1,2,3,8,5,6,7,9,11,12,10,17,18,15,16,21,19,22,20/E:(5,6)(8,9)(12,13)(19,21)(20,22)/rA:37nCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4;s4;;s5;s6;s8;;d9s10;s8d10s14;s10;s7s9;d11;d12;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s17;s17;s18;s21;s22;/rC:3.4745,-3.0028,0;2.6069,-1.5002,0;1.7394,-3.0027,0;;3.4774,-2.0028,0;2.6099,-3.5053,0;1.7334,-1.9976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.3441,-1.504,0;2.6113,-4.5053,0;-.8675,1.5026,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;3.2529,1.8757,0;.8674,-1.4976,0;4.3456,-.504,0;3.4781,-5.0041,0;5.2094,-2.0053,0;1.746,-5.0066,0;3.9075,-3.2528,0;2.6083,-1.0002,0;1.3071,-3.254,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;3.2543,2.3757,0;3.6852,1.6245,0;.4344,-1.7476,0;5.6428,-1.7559,0;1.7468,-5.5066,0;
Duplicates	CHEMBL107051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107051.sdf