CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40152 (12866)

Formula C₁₆H₂₀N₂O₃S

MW 320.41

InChIKey SFVSRXRSAJNPAC-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

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 3.25

logP 2.8052

PSA 89.39

MR 88.4287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.90773

PM7_Total_Energy_ev -3670.57875

PM7_Electronic_Energy_ev -28058.97804

PM7_Dipole_Debye 5.29827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 326.01

PM7_COSMO_Volue_cubic_ang 386.62

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.058045928439235

OPENEYE_Name 1-(ethoxymethyl)-5-isopropyl-6-phenylsulfanyl-pyrimidine-2,4-dione

SMILES c1ccc(cc1)Sc2c(c(=O)[nH]c(=O)n2COCC)C(C)C

Canonical_SMILES CCOCn1c(=O)[nH]c(=O)c(c1Sc1ccccc1)C(C)C

InChI 1/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)/f/h17H

InChI_3D 1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,5,15,16,6,7,9,8,10,17,18,19,20,21,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s11;;s7s12s13;s9s10;s8s10s15;d9;d10;s14s15;s6s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-1.5289,5.6361,0;-.66,5.1411,0;-2.395,5.1361,0;-.6571,4.1359,0;-2.3921,4.1309,0;-1.5231,3.6257,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.8674,2.5126,0;-.3641,-1.3665,0;-1.3665,.3641,0;2.8674,2.5126,0;.8674,2.5126,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8674,2.5126,0;-1.5181,1.8757,0;-1.5304,6.1361,0;-.2281,5.393,0;-2.8284,5.3855,0;-.2226,3.8884,0;-2.8251,3.8809,0;3.8674,3.0126,0;3.8674,2.0126,0;4.3674,2.5126,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;2.8674,2.0126,0;2.8674,3.0126,0;.8674,3.0126,0;.3674,2.5126,0;-1.298,-.7518,0;2.1675,-.2506,0;

Duplicates ChEBI40152

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40152.sdf

Formula	C₁₆H₂₀N₂O₃S
MW	320.41
InChIKey	SFVSRXRSAJNPAC-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
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	3.25
logP	2.8052
PSA	89.39
MR	88.4287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.90773
PM7_Total_Energy_ev	-3670.57875
PM7_Electronic_Energy_ev	-28058.97804
PM7_Dipole_Debye	5.29827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	326.01
PM7_COSMO_Volue_cubic_ang	386.62
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.058045928439235
OPENEYE_Name	1-(ethoxymethyl)-5-isopropyl-6-phenylsulfanyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Sc2c(c(=O)[nH]c(=O)n2COCC)C(C)C
Canonical_SMILES	CCOCn1c(=O)[nH]c(=O)c(c1Sc1ccccc1)C(C)C
InChI	1/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)/f/h17H
InChI_3D	1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,5,15,16,6,7,9,8,10,17,18,19,20,21,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s11;;s7s12s13;s9s10;s8s10s15;d9;d10;s14s15;s6s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-1.5289,5.6361,0;-.66,5.1411,0;-2.395,5.1361,0;-.6571,4.1359,0;-2.3921,4.1309,0;-1.5231,3.6257,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.8674,2.5126,0;-.3641,-1.3665,0;-1.3665,.3641,0;2.8674,2.5126,0;.8674,2.5126,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8674,2.5126,0;-1.5181,1.8757,0;-1.5304,6.1361,0;-.2281,5.393,0;-2.8284,5.3855,0;-.2226,3.8884,0;-2.8251,3.8809,0;3.8674,3.0126,0;3.8674,2.0126,0;4.3674,2.5126,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;2.8674,2.0126,0;2.8674,3.0126,0;.8674,3.0126,0;.3674,2.5126,0;-1.298,-.7518,0;2.1675,-.2506,0;
Duplicates	ChEBI40152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40152.sdf