CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111118_t1 (12073)

Formula C₁₇H₂₂N₂OS

MW 302.43

InChIKey XRIKNNUTOSTBCG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.7256

PSA 71.05

MR 90.3847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.52721

PM7_Total_Energy_ev -3230.34696

PM7_Electronic_Energy_ev -24393.03847

PM7_Dipole_Debye 4.3877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 341.42

PM7_COSMO_Volue_cubic_ang 389.46

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.917214864864865

OPENEYE_Name 2-isobutylsulfanyl-5-methyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2c(c(=O)[nH]c(n2)SCC(C)C)C)C

Canonical_SMILES CC(CSc1nc(Cc2cccc(c2)C)c(c(=O)[nH]1)C)C

InChI 1/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)/f/h19H

InChI_3D 1S/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)

AuxInfo 1/1/N:13,14,11,12,1,2,3,4,15,16,17,5,7,6,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;;s13s14s16;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7349,-4.0105,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;-.8653,-.5012,0;4.8339,1.3622,0;5.196,-.0049,0;.8674,-1.4976,0;3.4668,1.0001,0;4.3314,.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;

Duplicates CHEMBL111118_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t1.sdf

Formula	C₁₇H₂₂N₂OS
MW	302.43
InChIKey	XRIKNNUTOSTBCG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.7256
PSA	71.05
MR	90.3847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.52721
PM7_Total_Energy_ev	-3230.34696
PM7_Electronic_Energy_ev	-24393.03847
PM7_Dipole_Debye	4.3877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	341.42
PM7_COSMO_Volue_cubic_ang	389.46
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.917214864864865
OPENEYE_Name	2-isobutylsulfanyl-5-methyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2c(c(=O)[nH]c(n2)SCC(C)C)C)C
Canonical_SMILES	CC(CSc1nc(Cc2cccc(c2)C)c(c(=O)[nH]1)C)C
InChI	1/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C17H22N2OS/c1-11(2)10-21-17-18-15(13(4)16(20)19-17)9-14-7-5-6-12(3)8-14/h5-8,11H,9-10H2,1-4H3,(H,18,19,20)
AuxInfo	1/1/N:13,14,11,12,1,2,3,4,15,16,17,5,7,6,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;;s6s8;;s13s14s16;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;1.7349,-4.0105,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.5118,0;-.8653,-.5012,0;4.8339,1.3622,0;5.196,-.0049,0;.8674,-1.4976,0;3.4668,1.0001,0;4.3314,.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;
Duplicates	CHEMBL111118_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111118_t1.sdf