CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9561_m1_s0_p0_t0 (4358)

Formula C₁₁H₁₇N₂O₂S

MW 241.33

InChIKey IUJDSEJGGMCXSG-QDVAAHIONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 1.5256

PSA 97.33

MR 74.6737

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.83139

PM7_Total_Energy_ev -2723.66497

PM7_Electronic_Energy_ev -18437.65232

PM7_Dipole_Debye 12.55977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.467

PM7_LUMO_Energy_ev 2.986

PM7_COSMO_Area_square_ang 262.58

PM7_COSMO_Volue_cubic_ang 296.29

PM7_Electron_Affinity_ev -2.986

PM7_Ionization_Energy_ev 4.467

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -0.7405

PM7_Electronigativity_ev 0.7405

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 0.07357309137260164

OPENEYE_Name (5~{S})-5-ethyl-5-[(1~{R})-1-methylbutyl]-4,6-dioxo-1~{H}-pyrimidine-2-thiolate

SMILES C1(=O)C(C(=O)NC(=N1)[S-])(CC)C(C)CCC

Canonical_SMILES CCC[C@H]([C@@]1(CC)C(=O)NC(=NC1=O)S)C

InChI 1/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1/fC11H17N2O2S/h12H/q-1

InChI_3D 1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1

AuxInfo 1/1/N:6,5,7,9,8,10,11,1,2,3,4,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:6,5,7,9,8,10,11,2,1,3,4,13,12,15,14,16/rA:33cCCCCCCCCCCCNNOOS-HHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s6;s9;s4s7s10;s1d3;s2s3;d1;d2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;;-.6806,-1.8806,0;-4.6786,.8205,0;-1.8964,-.6827,0;-.3403,-.9403,0;-3.6936,.6478,0;-2.7087,.475,0;-1.7237,.3023,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;-.2104,-2.0508,0;-1.1507,-1.7105,0;-.8507,-2.3508,0;-4.5922,1.313,0;-5.1711,.9069,0;-4.765,.328,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;.1299,-1.1105,0;-.8104,-.7702,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;.8674,2.0126,0;

Duplicates ChEBI9561_m1_s0_p0_t0;ChEBI61485_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9561_m1_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9561_m1_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9561_m1_s0_p0_t0.sdf

Formula	C₁₁H₁₇N₂O₂S
MW	241.33
InChIKey	IUJDSEJGGMCXSG-QDVAAHIONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	1.5256
PSA	97.33
MR	74.6737
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.83139
PM7_Total_Energy_ev	-2723.66497
PM7_Electronic_Energy_ev	-18437.65232
PM7_Dipole_Debye	12.55977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.467
PM7_LUMO_Energy_ev	2.986
PM7_COSMO_Area_square_ang	262.58
PM7_COSMO_Volue_cubic_ang	296.29
PM7_Electron_Affinity_ev	-2.986
PM7_Ionization_Energy_ev	4.467
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-0.7405
PM7_Electronigativity_ev	0.7405
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	0.07357309137260164
OPENEYE_Name	(5~{S})-5-ethyl-5-[(1~{R})-1-methylbutyl]-4,6-dioxo-1~{H}-pyrimidine-2-thiolate
SMILES	C1(=O)C(C(=O)NC(=N1)[S-])(CC)C(C)CCC
Canonical_SMILES	CCC[C@H]([C@@]1(CC)C(=O)NC(=NC1=O)S)C
InChI	1/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1/fC11H17N2O2S/h12H/q-1
InChI_3D	1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1
AuxInfo	1/1/N:6,5,7,9,8,10,11,1,2,3,4,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:6,5,7,9,8,10,11,2,1,3,4,13,12,15,14,16/rA:33cCCCCCCCCCCCNNOOS-HHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s6;s9;s4s7s10;s1d3;s2s3;d1;d2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;;-.6806,-1.8806,0;-4.6786,.8205,0;-1.8964,-.6827,0;-.3403,-.9403,0;-3.6936,.6478,0;-2.7087,.475,0;-1.7237,.3023,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;2.6023,1.5026,0;-.2104,-2.0508,0;-1.1507,-1.7105,0;-.8507,-2.3508,0;-4.5922,1.313,0;-5.1711,.9069,0;-4.765,.328,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;.1299,-1.1105,0;-.8104,-.7702,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;.8674,2.0126,0;
Duplicates	ChEBI9561_m1_s0_p0_t0;ChEBI61485_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9561_m1_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9561_m1_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9561_m1_s0_p0_t0.sdf