CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106204_t1 (6520)

Formula C₁₉H₁₈N₂O₂S

MW 338.42

InChIKey BFQCFZRCYZRCMI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.5034

PSA 88.12

MR 98.3177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.07078

PM7_Total_Energy_ev -3716.36243

PM7_Electronic_Energy_ev -29008.83282

PM7_Dipole_Debye 4.51321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 334.81

PM7_COSMO_Volue_cubic_ang 408.11

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.036661836212412

OPENEYE_Name 2-acetonylsulfanyl-5-methyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one

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

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

InChI 1/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)/f/h21H

InChI_3D 1S/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)

AuxInfo 1/1/N:17,16,1,2,3,4,6,7,5,18,19,15,11,8,10,9,12,13,14,20,21,22,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;s11;s15;s10s12;s15;s12d14;s13s14;d15;d13;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;1.7435,4.0051,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;3.4755,4.0001,0;-.8675,1.5026,0;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;1.9947,4.4374,0;1.4922,3.5728,0;1.3112,4.2563,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL106204_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106204_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106204_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106204_t1.sdf

Formula	C₁₉H₁₈N₂O₂S
MW	338.42
InChIKey	BFQCFZRCYZRCMI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.5034
PSA	88.12
MR	98.3177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.07078
PM7_Total_Energy_ev	-3716.36243
PM7_Electronic_Energy_ev	-29008.83282
PM7_Dipole_Debye	4.51321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	334.81
PM7_COSMO_Volue_cubic_ang	408.11
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.036661836212412
OPENEYE_Name	2-acetonylsulfanyl-5-methyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)C)C
Canonical_SMILES	CC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C
InChI	1/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)/f/h21H
InChI_3D	1S/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)
AuxInfo	1/1/N:17,16,1,2,3,4,6,7,5,18,19,15,11,8,10,9,12,13,14,20,21,22,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;s11;s15;s10s12;s15;s12d14;s13s14;d15;d13;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;1.7435,4.0051,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;3.4755,4.0001,0;-.8675,1.5026,0;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;1.9947,4.4374,0;1.4922,3.5728,0;1.3112,4.2563,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL106204_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106204_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106204_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106204_t1.sdf