CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108196_t1 (8759)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey JPRVIOLDDZSIDH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.0874

PSA 97.35

MR 99.4027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.19553

PM7_Total_Energy_ev -4011.58291

PM7_Electronic_Energy_ev -31194.86366

PM7_Dipole_Debye 3.90237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 347.74

PM7_COSMO_Volue_cubic_ang 414.92

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 3.124744908754298

OPENEYE_Name methyl 2-[[5-methyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate

SMILES c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OC)C

Canonical_SMILES COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C

InChI 1/C19H18N2O3S/c1-12-16(20-19(21-18(12)23)25-11-17(22)24-2)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-11H2,1-2H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C19H18N2O3S/c1-12-16(20-19(21-18(12)23)25-11-17(22)24-2)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-11H2,1-2H3,(H,20,21,23)

AuxInfo 1/1/N:16,17,1,2,3,4,6,7,5,18,19,11,8,10,9,12,15,13,14,20,21,22,23,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;s11;;s10s12;s15;s12d14;s13s14;d15;d13;s15s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;1.7383,-3.0044,0;-.0007,-4.0077,0;.0006,-3.002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;4.3401,3.4976,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;3.4755,4.0001,0;2.6023,1.5026,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;2.172,-2.7555,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;4.5913,3.9299,0;4.0888,3.0653,0;4.7724,3.2463,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL108196_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t1.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	JPRVIOLDDZSIDH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.0874
PSA	97.35
MR	99.4027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.19553
PM7_Total_Energy_ev	-4011.58291
PM7_Electronic_Energy_ev	-31194.86366
PM7_Dipole_Debye	3.90237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	347.74
PM7_COSMO_Volue_cubic_ang	414.92
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	3.124744908754298
OPENEYE_Name	methyl 2-[[5-methyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OC)C
Canonical_SMILES	COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C
InChI	1/C19H18N2O3S/c1-12-16(20-19(21-18(12)23)25-11-17(22)24-2)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-11H2,1-2H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C19H18N2O3S/c1-12-16(20-19(21-18(12)23)25-11-17(22)24-2)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-11H2,1-2H3,(H,20,21,23)
AuxInfo	1/1/N:16,17,1,2,3,4,6,7,5,18,19,11,8,10,9,12,15,13,14,20,21,22,23,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;s11;;s10s12;s15;s12d14;s13s14;d15;d13;s15s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;1.7383,-3.0044,0;-.0007,-4.0077,0;.0006,-3.002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;4.3401,3.4976,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;3.4755,4.0001,0;2.6023,1.5026,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;2.172,-2.7555,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;4.5913,3.9299,0;4.0888,3.0653,0;4.7724,3.2463,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL108196_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t1.sdf