CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190558 (104501)

Formula C₁₄H₁₂N₆O₂S

MW 328.35

InChIKey CJAYYVVZBKGSQL-ATPWUYHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.41598

PSA 159.09

MR 84.9038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.44309

PM7_Total_Energy_ev -3765.61251

PM7_Electronic_Energy_ev -26916.70141

PM7_Dipole_Debye 7.03989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -1.922

PM7_COSMO_Area_square_ang 320.65

PM7_COSMO_Volue_cubic_ang 368.86

PM7_Electron_Affinity_ev 1.922

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -5.4425

PM7_Electronigativity_ev 5.4425

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 4.206903316290299

OPENEYE_Name 2-(4-amino-5-cyano-pyrimidin-2-yl)sulfanyl-~{N}-(phenylcarbamoyl)acetamide

SMILES C(#N)c1cnc(nc1N)SCC(=O)NC(=O)Nc2ccccc2

Canonical_SMILES N#Cc1cnc(nc1N)SCC(=O)NC(=O)Nc1ccccc1

InChI 1/C14H12N6O2S/c15-6-9-7-17-14(20-12(9)16)23-8-11(21)19-13(22)18-10-4-2-1-3-5-10/h1-5,7H,8H2,(H2,16,17,20)(H2,18,19,21,22)/f/h18-19H,16H2

InChI_3D 1S/C14H12N6O2S/c15-6-9-7-17-14(20-12(9)16)23-8-11(21)19-13(22)18-10-4-2-1-3-5-10/h1-5,7H,8H2,(H2,16,17,20)(H2,18,19,21,22)

AuxInfo 1/1/N:2,3,4,5,6,1,7,14,8,9,12,10,13,11,15,18,16,19,20,17,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1d7;d5s6;s8;;;;s12;t1;s7d11;d10s11;s10;s9s13;s12s13;d12;d13;s11s14;s2;s3;s4;s5;s6;s7;s14;s14;s18;s18;s19;s20;/rC:-.8653,-.5012,0;.8905,8.518,0;1.7565,8.018,0;.0215,8.023,0;1.7536,7.0128,0;.0186,7.0178,0;0,1.0051,0;;.8847,6.5076,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;1.7464,5.0051,0;2.6052,2.5026,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.8818,5.5076,0;1.7435,4.0051,0;3.4755,4.0001,0;2.6138,5.5026,0;2.6023,1.5026,0;.8919,9.018,0;2.1899,8.2673,0;-.4104,8.2749,0;2.1867,6.7628,0;-.4158,6.7703,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;.4344,-1.7476,0;.448,5.2588,0;1.3097,3.7563,0;

Duplicates ChEBI190558

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190558.sdf

Formula	C₁₄H₁₂N₆O₂S
MW	328.35
InChIKey	CJAYYVVZBKGSQL-ATPWUYHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.41598
PSA	159.09
MR	84.9038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.44309
PM7_Total_Energy_ev	-3765.61251
PM7_Electronic_Energy_ev	-26916.70141
PM7_Dipole_Debye	7.03989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-1.922
PM7_COSMO_Area_square_ang	320.65
PM7_COSMO_Volue_cubic_ang	368.86
PM7_Electron_Affinity_ev	1.922
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-5.4425
PM7_Electronigativity_ev	5.4425
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	4.206903316290299
OPENEYE_Name	2-(4-amino-5-cyano-pyrimidin-2-yl)sulfanyl-~{N}-(phenylcarbamoyl)acetamide
SMILES	C(#N)c1cnc(nc1N)SCC(=O)NC(=O)Nc2ccccc2
Canonical_SMILES	N#Cc1cnc(nc1N)SCC(=O)NC(=O)Nc1ccccc1
InChI	1/C14H12N6O2S/c15-6-9-7-17-14(20-12(9)16)23-8-11(21)19-13(22)18-10-4-2-1-3-5-10/h1-5,7H,8H2,(H2,16,17,20)(H2,18,19,21,22)/f/h18-19H,16H2
InChI_3D	1S/C14H12N6O2S/c15-6-9-7-17-14(20-12(9)16)23-8-11(21)19-13(22)18-10-4-2-1-3-5-10/h1-5,7H,8H2,(H2,16,17,20)(H2,18,19,21,22)
AuxInfo	1/1/N:2,3,4,5,6,1,7,14,8,9,12,10,13,11,15,18,16,19,20,17,21,22,23/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1d7;d5s6;s8;;;;s12;t1;s7d11;d10s11;s10;s9s13;s12s13;d12;d13;s11s14;s2;s3;s4;s5;s6;s7;s14;s14;s18;s18;s19;s20;/rC:-.8653,-.5012,0;.8905,8.518,0;1.7565,8.018,0;.0215,8.023,0;1.7536,7.0128,0;.0186,7.0178,0;0,1.0051,0;;.8847,6.5076,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;1.7464,5.0051,0;2.6052,2.5026,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.8818,5.5076,0;1.7435,4.0051,0;3.4755,4.0001,0;2.6138,5.5026,0;2.6023,1.5026,0;.8919,9.018,0;2.1899,8.2673,0;-.4104,8.2749,0;2.1867,6.7628,0;-.4158,6.7703,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;.4344,-1.7476,0;.448,5.2588,0;1.3097,3.7563,0;
Duplicates	ChEBI190558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190558.sdf