CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186018_s0 (2527835)

Formula C₁₈H₁₆N₂O₆

MW 356.33

InChIKey BSPIUWNGKRIKMC-JQQZQQSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.037

PSA 132.8

MR 98.5955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.96326

PM7_Total_Energy_ev -4572.33635

PM7_Electronic_Energy_ev -32705.47484

PM7_Dipole_Debye 3.35823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 351.49

PM7_COSMO_Volue_cubic_ang 397.04

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.448731346620672

OPENEYE_Name (4~{S},5~{S})-5-[2-(6-carboxy-2-naphthyl)ethyl]-2,6-dioxo-hexahydropyrimidine-4-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)CCC3C(=O)NC(=O)NC3C(=O)O)C(=O)O

Canonical_SMILES O=C1NC(=O)[C@H]([C@H](N1)C(=O)O)CCc1ccc2c(c1)ccc(c2)C(=O)O

InChI 1/C18H16N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8,13-14H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)/f/h19-20,22,24H

InChI_3D 1S/C18H16N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8,13-14H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)/t13-,14-/m0/s1

AuxInfo 1/1/N:4,17,2,1,3,18,6,5,10,8,7,9,15,16,11,13,14,12,20,19,21,23,25,24,26,22/E:(22,23)(24,25)/F:4,17,2,1,3,18,6,5,10,8,7,9,15,16,11,13,14,12,20,19,21,25,23,26,24,22/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;s9;;s11;s14s15;s10;s15s17;s11s12;s12s16;d11;d12;d13;d14;s13;s14;s1;s2;s3;s4;s5;s6;s15;s16;s17;s17;s18;s18;s19;s20;s25;s26;/rC:-5.366,2.7088,0;-5.328,.0515,0;-6.3574,2.8771,0;-4.3386,-.1239,0;-6.6578,1.1673,0;-4.0382,1.5947,0;-5.6719,.9905,0;-5.0269,1.7622,0;-7.0033,2.1062,0;-3.6936,.6478,0;0,1.0051,0;1.7348,1.0051,0;-7.9885,2.2778,0;1.991,-1.8392,0;;.8674,-.4976,0;-2.7087,.475,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-8.3324,3.2168,0;1.6482,-2.7786,0;-8.6297,1.5105,0;2.976,-1.6665,0;-5.0448,3.0921,0;-5.6492,-.3317,0;-6.53,3.3463,0;-4.1673,-.5936,0;-6.9791,.7841,0;-3.7181,1.9788,0;-.1701,-.4702,0;.5464,-.8809,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;-9.1222,1.5963,0;3.297,-2.0498,0;

Duplicates CHEMBL5186018_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186018_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186018_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186018_s0.sdf

Formula	C₁₈H₁₆N₂O₆
MW	356.33
InChIKey	BSPIUWNGKRIKMC-JQQZQQSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.037
PSA	132.8
MR	98.5955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.96326
PM7_Total_Energy_ev	-4572.33635
PM7_Electronic_Energy_ev	-32705.47484
PM7_Dipole_Debye	3.35823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	351.49
PM7_COSMO_Volue_cubic_ang	397.04
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.448731346620672
OPENEYE_Name	(4~{S},5~{S})-5-[2-(6-carboxy-2-naphthyl)ethyl]-2,6-dioxo-hexahydropyrimidine-4-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)CCC3C(=O)NC(=O)NC3C(=O)O)C(=O)O
Canonical_SMILES	O=C1NC(=O)[C@H]([C@H](N1)C(=O)O)CCc1ccc2c(c1)ccc(c2)C(=O)O
InChI	1/C18H16N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8,13-14H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)/f/h19-20,22,24H
InChI_3D	1S/C18H16N2O6/c21-15-13(14(17(24)25)19-18(26)20-15)6-2-9-1-3-11-8-12(16(22)23)5-4-10(11)7-9/h1,3-5,7-8,13-14H,2,6H2,(H,22,23)(H,24,25)(H2,19,20,21,26)/t13-,14-/m0/s1
AuxInfo	1/1/N:4,17,2,1,3,18,6,5,10,8,7,9,15,16,11,13,14,12,20,19,21,23,25,24,26,22/E:(22,23)(24,25)/F:4,17,2,1,3,18,6,5,10,8,7,9,15,16,11,13,14,12,20,19,21,25,23,26,24,22/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;s9;;s11;s14s15;s10;s15s17;s11s12;s12s16;d11;d12;d13;d14;s13;s14;s1;s2;s3;s4;s5;s6;s15;s16;s17;s17;s18;s18;s19;s20;s25;s26;/rC:-5.366,2.7088,0;-5.328,.0515,0;-6.3574,2.8771,0;-4.3386,-.1239,0;-6.6578,1.1673,0;-4.0382,1.5947,0;-5.6719,.9905,0;-5.0269,1.7622,0;-7.0033,2.1062,0;-3.6936,.6478,0;0,1.0051,0;1.7348,1.0051,0;-7.9885,2.2778,0;1.991,-1.8392,0;;.8674,-.4976,0;-2.7087,.475,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;-8.3324,3.2168,0;1.6482,-2.7786,0;-8.6297,1.5105,0;2.976,-1.6665,0;-5.0448,3.0921,0;-5.6492,-.3317,0;-6.53,3.3463,0;-4.1673,-.5936,0;-6.9791,.7841,0;-3.7181,1.9788,0;-.1701,-.4702,0;.5464,-.8809,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;-9.1222,1.5963,0;3.297,-2.0498,0;
Duplicates	CHEMBL5186018_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186018_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186018_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186018_s0.sdf