CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108196_t0 (8758)

Formula C₁₉H₁₈N₂O₃S

MW 354.42

InChIKey JPRVIOLDDZSIDH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.4997

PSA 97.61

MR 98.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.38684

PM7_Total_Energy_ev -4011.41744

PM7_Electronic_Energy_ev -31536.15397

PM7_Dipole_Debye 4.0025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 345.03

PM7_COSMO_Volue_cubic_ang 419.67

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.7511412602913237

OPENEYE_Name methyl 2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanylacetate

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)OC)O)C

Canonical_SMILES COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(n1)O)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/h23H

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;d13s14;d15;s13;s15s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;-2.6079,1.4967,0;-2.613,3.5044,0;-1.7413,3.0029,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;1.7464,5.0051,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.4755,4.0001,0;.8674,-1.4976,0;1.7435,4.0051,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;-2.6076,.9967,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.2464,5.0065,0;2.2464,5.0036,0;1.7478,5.5051,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;

Duplicates CHEMBL108196_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t0.sdf

Formula	C₁₉H₁₈N₂O₃S
MW	354.42
InChIKey	JPRVIOLDDZSIDH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.4997
PSA	97.61
MR	98.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.38684
PM7_Total_Energy_ev	-4011.41744
PM7_Electronic_Energy_ev	-31536.15397
PM7_Dipole_Debye	4.0025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	345.03
PM7_COSMO_Volue_cubic_ang	419.67
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.7511412602913237
OPENEYE_Name	methyl 2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanylacetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)OC)O)C
Canonical_SMILES	COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(n1)O)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/h23H
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;d13s14;d15;s13;s15s17;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;-2.6079,1.4967,0;-2.613,3.5044,0;-1.7413,3.0029,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;1.7464,5.0051,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;3.4755,4.0001,0;.8674,-1.4976,0;1.7435,4.0051,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;-2.6076,.9967,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.2464,5.0065,0;2.2464,5.0036,0;1.7478,5.5051,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;
Duplicates	CHEMBL108196_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108196_t0.sdf