CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188235 (2530197)

Formula C₁₈H₁₈N₄O₅

MW 370.36

InChIKey FEHYMYYBZVDLCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.5391

PSA 104.33

MR 101.337

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.70115

PM7_Total_Energy_ev -4675.28299

PM7_Electronic_Energy_ev -37116.64863

PM7_Dipole_Debye 2.04209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 359.02

PM7_COSMO_Volue_cubic_ang 405.02

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.8774898222107703

OPENEYE_Name methyl 2-[(1,3,8-trimethyl-2,4,7-trioxo-pyrido[2,3-d]pyrimidin-5-yl)amino]benzoate

SMILES c1ccc(c(c1)C(=O)OC)Nc2cc(=O)n(c3c2c(=O)n(c(=O)n3C)C)C

Canonical_SMILES COC(=O)c1ccccc1Nc1cc(=O)n(c2c1c(=O)n(C)c(=O)n2C)C

InChI 1/C18H18N4O5/c1-20-13(23)9-12(14-15(20)21(2)18(26)22(3)16(14)24)19-11-8-6-5-7-10(11)17(25)27-4/h5-9,19H,1-4H3

InChI_3D 1S/C18H18N4O5/c1-20-13(23)9-12(14-15(20)21(2)18(26)22(3)16(14)24)19-11-8-6-5-7-10(11)17(25)27-4/h5-9,19H,1-4H3

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,7,5,6,9,11,8,10,12,14,13,22,19,20,21,23,24,26,25,27/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s8;;s5;;;;;s10s11s15;s10s13s16;s12s13s17;s6s9;d11;d12;d13;d14;s14s18;s1;s2;s3;s4;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-2.3887,4.3937,0;-2.3916,3.3937,0;-1.5241,4.8962,0;-1.5211,2.8911,0;-.6536,4.3936,0;-.6476,3.3885,0;0,1.0057,0;1.7358,1.0057,0;.8679,1.5135,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;.211,4.8962,0;.8673,-2.2478,0;2.6036,-2.2489,0;4.3394,1.5081,0;1.0726,6.3987,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;1.0785,4.3987,0;.208,5.8962,0;-2.8217,4.6437,0;-2.825,3.1443,0;-1.5248,5.3962,0;-1.5226,2.3911,0;-.4337,1.2544,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;.8213,6.831,0;1.3238,5.9665,0;1.5048,6.65,0;1.3009,2.7635,0;

Duplicates CHEMBL5188235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188235.sdf

Formula	C₁₈H₁₈N₄O₅
MW	370.36
InChIKey	FEHYMYYBZVDLCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.5391
PSA	104.33
MR	101.337
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.70115
PM7_Total_Energy_ev	-4675.28299
PM7_Electronic_Energy_ev	-37116.64863
PM7_Dipole_Debye	2.04209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	359.02
PM7_COSMO_Volue_cubic_ang	405.02
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.8774898222107703
OPENEYE_Name	methyl 2-[(1,3,8-trimethyl-2,4,7-trioxo-pyrido[2,3-d]pyrimidin-5-yl)amino]benzoate
SMILES	c1ccc(c(c1)C(=O)OC)Nc2cc(=O)n(c3c2c(=O)n(c(=O)n3C)C)C
Canonical_SMILES	COC(=O)c1ccccc1Nc1cc(=O)n(c2c1c(=O)n(C)c(=O)n2C)C
InChI	1/C18H18N4O5/c1-20-13(23)9-12(14-15(20)21(2)18(26)22(3)16(14)24)19-11-8-6-5-7-10(11)17(25)27-4/h5-9,19H,1-4H3
InChI_3D	1S/C18H18N4O5/c1-20-13(23)9-12(14-15(20)21(2)18(26)22(3)16(14)24)19-11-8-6-5-7-10(11)17(25)27-4/h5-9,19H,1-4H3
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,7,5,6,9,11,8,10,12,14,13,22,19,20,21,23,24,26,25,27/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s8;;s5;;;;;s10s11s15;s10s13s16;s12s13s17;s6s9;d11;d12;d13;d14;s14s18;s1;s2;s3;s4;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-2.3887,4.3937,0;-2.3916,3.3937,0;-1.5241,4.8962,0;-1.5211,2.8911,0;-.6536,4.3936,0;-.6476,3.3885,0;0,1.0057,0;1.7358,1.0057,0;.8679,1.5135,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;.211,4.8962,0;.8673,-2.2478,0;2.6036,-2.2489,0;4.3394,1.5081,0;1.0726,6.3987,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;1.0785,4.3987,0;.208,5.8962,0;-2.8217,4.6437,0;-2.825,3.1443,0;-1.5248,5.3962,0;-1.5226,2.3911,0;-.4337,1.2544,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;.8213,6.831,0;1.3238,5.9665,0;1.5048,6.65,0;1.3009,2.7635,0;
Duplicates	CHEMBL5188235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188235.sdf