CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31449_m2 (9435)

Formula C₁₃H₁₆N₄O₃S

MW 308.35

InChIKey LLJDJQYGZBQFIF-YGPBECBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 3.0477

PSA 123.71

MR 80.1794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.58305

PM7_Total_Energy_ev -3620.1974

PM7_Electronic_Energy_ev -25855.95957

PM7_Dipole_Debye 6.60557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 296.69

PM7_COSMO_Volue_cubic_ang 348.31

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.125716521468575

OPENEYE_Name ~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-~{N}-[(1~{Z})-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide

SMILES c1c(c(nc(n1)C)N)CN(C=O)C(=C2CCOC(=O)S2)C

Canonical_SMILES O=CN(/C(=C1/CCOC(=O)S1)/C)Cc1cnc(nc1N)C

InChI 1/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8-

AuxInfo 1/1/N:12,11,9,10,1,13,7,8,4,2,5,3,6,16,14,15,17,19,18,20,21/F:m/rA:37nCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;w5;s5;s9;s4;s8;s2;s1d4;d3s4;s3;s7s8s13;d6;d7;s6s10;s5s6;s1;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.5988,.4964,0;-1.7378,2.0025,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-3.4713,.9952,0;-3.4729,1.9952,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.8754,2.5087,0;-2.5946,-2.5036,0;-2.6104,2.5013,0;-1.7277,.9976,0;-.4337,1.2538,0;-1.2959,-2.2518,0;-3.964,1.0809,0;-3.6408,.5248,0;-3.6463,2.4642,0;-3.965,1.9068,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.2121,-1.4375,0;-3.7133,-.5721,0;-3.8954,-1.2554,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates ChEBI31449_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31449_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31449_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31449_m2.sdf

Formula	C₁₃H₁₆N₄O₃S
MW	308.35
InChIKey	LLJDJQYGZBQFIF-YGPBECBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	3.0477
PSA	123.71
MR	80.1794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.58305
PM7_Total_Energy_ev	-3620.1974
PM7_Electronic_Energy_ev	-25855.95957
PM7_Dipole_Debye	6.60557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	296.69
PM7_COSMO_Volue_cubic_ang	348.31
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.125716521468575
OPENEYE_Name	~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-~{N}-[(1~{Z})-1-(2-oxo-1,3-oxathian-4-ylidene)ethyl]formamide
SMILES	c1c(c(nc(n1)C)N)CN(C=O)C(=C2CCOC(=O)S2)C
Canonical_SMILES	O=CN(/C(=C1/CCOC(=O)S1)/C)Cc1cnc(nc1N)C
InChI	1/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8-
AuxInfo	1/1/N:12,11,9,10,1,13,7,8,4,2,5,3,6,16,14,15,17,19,18,20,21/F:m/rA:37nCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;w5;s5;s9;s4;s8;s2;s1d4;d3s4;s3;s7s8s13;d6;d7;s6s10;s5s6;s1;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.5988,.4964,0;-1.7378,2.0025,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-3.4713,.9952,0;-3.4729,1.9952,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.8754,2.5087,0;-2.5946,-2.5036,0;-2.6104,2.5013,0;-1.7277,.9976,0;-.4337,1.2538,0;-1.2959,-2.2518,0;-3.964,1.0809,0;-3.6408,.5248,0;-3.6463,2.4642,0;-3.965,1.9068,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.2121,-1.4375,0;-3.7133,-.5721,0;-3.8954,-1.2554,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	ChEBI31449_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31449_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31449_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31449_m2.sdf