CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195177 (108369)

Formula C₉H₁₄N₂OS

MW 198.28

InChIKey CSVQAHKYLYOGDX-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

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 1.76

logP 1.7527

PSA 71.05

MR 56.1247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.99141

PM7_Total_Energy_ev -2139.60226

PM7_Electronic_Energy_ev -12575.63368

PM7_Dipole_Debye 3.69453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 232.63

PM7_COSMO_Volue_cubic_ang 244.03

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.0383394359228104

OPENEYE_Name 5-methyl-2-methylsulfanyl-4-propyl-1~{H}-pyrimidin-6-one

SMILES c1(c(nc([nH]c1=O)SC)CCC)C

Canonical_SMILES CCCc1nc(SC)[nH]c(=O)c1C

InChI 1/C9H14N2OS/c1-4-5-7-6(2)8(12)11-9(10-7)13-3/h4-5H2,1-3H3,(H,10,11,12)/f/h11H

InChI_3D 1S/C9H14N2OS/c1-4-5-7-6(2)8(12)11-9(10-7)13-3/h4-5H2,1-3H3,(H,10,11,12)

AuxInfo 1/1/N:6,5,7,9,8,1,2,3,4,10,11,12,13/F:m/rA:27nCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;s1;;;s2;s6s8;s2d4;s3s4;d3;s4s7;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-3.4976,0;3.4668,1.0001,0;.8674,-1.4976,0;.8674,-2.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-3.4976,0;1.3674,-3.4976,0;.8674,-3.9976,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;.8674,2.0126,0;

Duplicates ChEBI195177

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195177.sdf

Formula	C₉H₁₄N₂OS
MW	198.28
InChIKey	CSVQAHKYLYOGDX-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
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	1.76
logP	1.7527
PSA	71.05
MR	56.1247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.99141
PM7_Total_Energy_ev	-2139.60226
PM7_Electronic_Energy_ev	-12575.63368
PM7_Dipole_Debye	3.69453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	232.63
PM7_COSMO_Volue_cubic_ang	244.03
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.0383394359228104
OPENEYE_Name	5-methyl-2-methylsulfanyl-4-propyl-1~{H}-pyrimidin-6-one
SMILES	c1(c(nc([nH]c1=O)SC)CCC)C
Canonical_SMILES	CCCc1nc(SC)[nH]c(=O)c1C
InChI	1/C9H14N2OS/c1-4-5-7-6(2)8(12)11-9(10-7)13-3/h4-5H2,1-3H3,(H,10,11,12)/f/h11H
InChI_3D	1S/C9H14N2OS/c1-4-5-7-6(2)8(12)11-9(10-7)13-3/h4-5H2,1-3H3,(H,10,11,12)
AuxInfo	1/1/N:6,5,7,9,8,1,2,3,4,10,11,12,13/F:m/rA:27nCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;s1;;;s2;s6s8;s2d4;s3s4;d3;s4s7;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-3.4976,0;3.4668,1.0001,0;.8674,-1.4976,0;.8674,-2.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-3.4976,0;1.3674,-3.4976,0;.8674,-3.9976,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;.8674,2.0126,0;
Duplicates	ChEBI195177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195177.sdf