CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109538_t1 (10251)

Formula C₁₇H₂₀N₂OS

MW 300.42

InChIKey FYBIVDXKQKQQOA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

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 3.48

logP 3.7274

PSA 71.05

MR 89.7517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.93844

PM7_Total_Energy_ev -3202.66105

PM7_Electronic_Energy_ev -24780.61427

PM7_Dipole_Debye 3.52003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 305.57

PM7_COSMO_Volue_cubic_ang 394.77

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.2169911052695928

OPENEYE_Name 2-(3-methylbut-2-enylsulfanyl)-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SCC=C(C)C)C

Canonical_SMILES CC(=CCSc1nc(Cc2cccc(c2)C)cc(=O)[nH]1)C

InChI 1/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)/f/h19H

InChI_3D 1S/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)

AuxInfo 1/1/N:14,15,13,1,2,3,11,17,4,16,5,12,6,7,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;d11;s6;s12;s12;s7s8;s11;s8d10;s9s10;d9;s10s17;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;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;2.608,3.5026,0;3.4755,4.0001,0;2.6002,-4.5118,0;3.4784,5.0001,0;4.3401,3.4976,0;.8674,-1.4976,0;2.6052,2.5026,0;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;-.4327,-.2506,0;2.1758,3.7538,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;2.9784,5.0015,0;3.9784,4.9986,0;3.4798,5.5001,0;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 CHEMBL109538_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t1.sdf

Formula	C₁₇H₂₀N₂OS
MW	300.42
InChIKey	FYBIVDXKQKQQOA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
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	3.48
logP	3.7274
PSA	71.05
MR	89.7517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.93844
PM7_Total_Energy_ev	-3202.66105
PM7_Electronic_Energy_ev	-24780.61427
PM7_Dipole_Debye	3.52003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	305.57
PM7_COSMO_Volue_cubic_ang	394.77
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.2169911052695928
OPENEYE_Name	2-(3-methylbut-2-enylsulfanyl)-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SCC=C(C)C)C
Canonical_SMILES	CC(=CCSc1nc(Cc2cccc(c2)C)cc(=O)[nH]1)C
InChI	1/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C17H20N2OS/c1-12(2)7-8-21-17-18-15(11-16(20)19-17)10-14-6-4-5-13(3)9-14/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,20)
AuxInfo	1/1/N:14,15,13,1,2,3,11,17,4,16,5,12,6,7,8,9,10,18,19,20,21/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;d11;s6;s12;s12;s7s8;s11;s8d10;s9s10;d9;s10s17;s1;s2;s3;s4;s5;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;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;2.608,3.5026,0;3.4755,4.0001,0;2.6002,-4.5118,0;3.4784,5.0001,0;4.3401,3.4976,0;.8674,-1.4976,0;2.6052,2.5026,0;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;-.4327,-.2506,0;2.1758,3.7538,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;2.9784,5.0015,0;3.9784,4.9986,0;3.4798,5.5001,0;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	CHEMBL109538_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109538_t1.sdf