CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102649_t1 (2788)

Formula C₁₃H₁₉N₃O₄S₂

MW 345.43

InChIKey LJFIHLCSTKGOGE-RVQYIEHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.3065

PSA 165.65

MR 90.9279

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.11747

PM7_Total_Energy_ev -3947.38178

PM7_Electronic_Energy_ev -27428.59931

PM7_Dipole_Debye 6.99183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 361.58

PM7_COSMO_Volue_cubic_ang 395.65

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.01573448088913

OPENEYE_Name (~{E})-~{N}-[(1~{S})-1-(hydroxymethyl)-2-(methylsulfanylmethylsulfanyl)ethyl]-3-(6-methyl-2,4-dioxo-1~{H}-pyrimidin-5-yl)prop-2-enamide

SMILES c1(c([nH]c(=O)[nH]c1=O)C)C=CC(=O)NC(CO)CSCSC

Canonical_SMILES CSCSC[C@@H](NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO

InChI 1/C13H19N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/f/h14-16H

InChI_3D 1S/C13H19N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-/m0/s1

AuxInfo 1/1/N:8,9,5,6,10,11,12,2,13,1,7,3,4,14,16,15,20,17,18,19,21,22/F:m/rA:41cCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;w5;s6;s2;;;;;s10s11;s2s4;s3s4;s7s13;d7;d3;d4;s10;s9s12;s11s12;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.7293,-2.0024,0;-.8675,1.5026,0;-.0873,-7.8303,0;-3.0944,-2.6383,0;-2.092,-4.3689,0;-1.0896,-6.0996,0;-2.5932,-3.5036,0;.8674,1.5126,0;1.7348,0,0;-1.7279,-3.0024,0;-2.596,-1.5036,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.5956,-1.7729,0;-.5884,-6.9649,0;-1.5908,-5.2343,0;-1.2987,-.2518,0;-.4306,-1.7506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-.5199,-8.0809,0;.3454,-7.5797,0;.1633,-8.2629,0;-3.5271,-2.8889,0;-2.6618,-2.3877,0;-1.6594,-4.1183,0;-2.5247,-4.6195,0;-.657,-5.849,0;-1.5223,-6.3502,0;-3.0259,-3.7542,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2945,-3.2518,0;-4.0956,-1.7736,0;

Duplicates CHEMBL102649_t1;CHEMBL104286_t1;CHEMBL115026_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102649_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102649_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102649_t1.sdf

Formula	C₁₃H₁₉N₃O₄S₂
MW	345.43
InChIKey	LJFIHLCSTKGOGE-RVQYIEHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.3065
PSA	165.65
MR	90.9279
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.11747
PM7_Total_Energy_ev	-3947.38178
PM7_Electronic_Energy_ev	-27428.59931
PM7_Dipole_Debye	6.99183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	361.58
PM7_COSMO_Volue_cubic_ang	395.65
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.01573448088913
OPENEYE_Name	(~{E})-~{N}-[(1~{S})-1-(hydroxymethyl)-2-(methylsulfanylmethylsulfanyl)ethyl]-3-(6-methyl-2,4-dioxo-1~{H}-pyrimidin-5-yl)prop-2-enamide
SMILES	c1(c([nH]c(=O)[nH]c1=O)C)C=CC(=O)NC(CO)CSCSC
Canonical_SMILES	CSCSC[C@@H](NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO
InChI	1/C13H19N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/f/h14-16H
InChI_3D	1S/C13H19N3O4S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-22-7-21-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-/m0/s1
AuxInfo	1/1/N:8,9,5,6,10,11,12,2,13,1,7,3,4,14,16,15,20,17,18,19,21,22/F:m/rA:41cCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;w5;s6;s2;;;;;s10s11;s2s4;s3s4;s7s13;d7;d3;d4;s10;s9s12;s11s12;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.864,-1.5012,0;-1.7293,-2.0024,0;-.8675,1.5026,0;-.0873,-7.8303,0;-3.0944,-2.6383,0;-2.092,-4.3689,0;-1.0896,-6.0996,0;-2.5932,-3.5036,0;.8674,1.5126,0;1.7348,0,0;-1.7279,-3.0024,0;-2.596,-1.5036,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.5956,-1.7729,0;-.5884,-6.9649,0;-1.5908,-5.2343,0;-1.2987,-.2518,0;-.4306,-1.7506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-.5199,-8.0809,0;.3454,-7.5797,0;.1633,-8.2629,0;-3.5271,-2.8889,0;-2.6618,-2.3877,0;-1.6594,-4.1183,0;-2.5247,-4.6195,0;-.657,-5.849,0;-1.5223,-6.3502,0;-3.0259,-3.7542,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2945,-3.2518,0;-4.0956,-1.7736,0;
Duplicates	CHEMBL102649_t1;CHEMBL104286_t1;CHEMBL115026_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102649_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102649_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102649_t1.sdf