CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100037 (39)

Formula C₁₄H₁₃N₅O₃

MW 299.29

InChIKey SPLCXRNAUSGFLF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.58808

PSA 120.9

MR 77.6065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.78099

PM7_Total_Energy_ev -3711.39463

PM7_Electronic_Energy_ev -25094.93297

PM7_Dipole_Debye 8.616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 316.22

PM7_COSMO_Volue_cubic_ang 343.02

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 3.213893170240493

OPENEYE_Name 2-[5-cyano-2-methyl-6-oxo-4-(3-pyridylmethylamino)pyrimidin-1-yl]acetic acid

SMILES C(#N)c1c(nc(n(c1=O)CC(=O)O)C)NCc2cccnc2

Canonical_SMILES N#Cc1c(NCc2cccnc2)nc(n(c1=O)CC(=O)O)C

InChI 1/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21)

AuxInfo 1/1/N:12,2,3,4,1,5,13,14,10,6,7,11,8,9,15,16,19,17,18,21,22,20/E:(20,21)/F:12,2,3,4,1,5,13,14,10,6,7,11,8,9,15,16,19,17,18,22,21,20/rA:35nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;s1;d7;s7;;;s10;s6;s11;t1;d4s5;s8d10;s9s10s14;s8s13;d9;d11;s11;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s19;s22;/rC:4.3294,-1.5039,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4633,-2.0039,0;2.5966,-1.505,0;3.4619,-3.009,0;1.7271,-3.0064,0;2.5908,-5.5152,0;.8589,-3.5027,0;1.7328,-.0038,0;2.5923,-4.5152,0;5.1954,-1.004,0;0,2.0104,0;1.7285,-2.0014,0;2.5937,-3.5152,0;2.5981,-.505,0;4.3286,-3.5077,0;1.7241,-6.0139,0;3.4561,-6.0165,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.107,-3.9368,0;.6108,-3.0686,0;.4248,-3.7508,0;1.9834,.4289,0;1.4822,-.4364,0;2.0923,-4.5145,0;3.0923,-4.5159,0;3.0315,-.2556,0;3.4554,-6.5165,0;

Duplicates CHEMBL100037

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100037.sdf

Formula	C₁₄H₁₃N₅O₃
MW	299.29
InChIKey	SPLCXRNAUSGFLF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.58808
PSA	120.9
MR	77.6065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.78099
PM7_Total_Energy_ev	-3711.39463
PM7_Electronic_Energy_ev	-25094.93297
PM7_Dipole_Debye	8.616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	316.22
PM7_COSMO_Volue_cubic_ang	343.02
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	3.213893170240493
OPENEYE_Name	2-[5-cyano-2-methyl-6-oxo-4-(3-pyridylmethylamino)pyrimidin-1-yl]acetic acid
SMILES	C(#N)c1c(nc(n(c1=O)CC(=O)O)C)NCc2cccnc2
Canonical_SMILES	N#Cc1c(NCc2cccnc2)nc(n(c1=O)CC(=O)O)C
InChI	1/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21)
AuxInfo	1/1/N:12,2,3,4,1,5,13,14,10,6,7,11,8,9,15,16,19,17,18,21,22,20/E:(20,21)/F:12,2,3,4,1,5,13,14,10,6,7,11,8,9,15,16,19,17,18,22,21,20/rA:35nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;s1;d7;s7;;;s10;s6;s11;t1;d4s5;s8d10;s9s10s14;s8s13;d9;d11;s11;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s19;s22;/rC:4.3294,-1.5039,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4633,-2.0039,0;2.5966,-1.505,0;3.4619,-3.009,0;1.7271,-3.0064,0;2.5908,-5.5152,0;.8589,-3.5027,0;1.7328,-.0038,0;2.5923,-4.5152,0;5.1954,-1.004,0;0,2.0104,0;1.7285,-2.0014,0;2.5937,-3.5152,0;2.5981,-.505,0;4.3286,-3.5077,0;1.7241,-6.0139,0;3.4561,-6.0165,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.107,-3.9368,0;.6108,-3.0686,0;.4248,-3.7508,0;1.9834,.4289,0;1.4822,-.4364,0;2.0923,-4.5145,0;3.0923,-4.5159,0;3.0315,-.2556,0;3.4554,-6.5165,0;
Duplicates	CHEMBL100037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100037.sdf