CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183659 (98447)

Formula C₁₂H₉ClN₄S

MW 276.74

InChIKey YPICNKJZVIZPOO-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.55398

PSA 100.89

MR 73.3184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.39212

PM7_Total_Energy_ev -2783.14057

PM7_Electronic_Energy_ev -17287.54429

PM7_Dipole_Debye 2.01146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 283.34

PM7_COSMO_Volue_cubic_ang 306.95

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -5.349

PM7_Electronigativity_ev 5.349

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 3.771658449775903

OPENEYE_Name 4-amino-2-(4-chlorophenyl)-6-methylsulfanyl-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1SC)c2ccc(cc2)Cl)N

Canonical_SMILES N#Cc1c(N)nc(nc1SC)c1ccc(cc1)Cl

InChI 1/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17)/f/h15H2

InChI_3D 1S/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17)

AuxInfo 1/1/N:12,2,3,4,5,1,7,8,6,9,11,10,18,13,16,14,15,17/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNNSClHHHHHHHHH/rB:;;d2;s3;s1;s2d3;s4d5;d6;s6;s7;;t1;s9d11;d10s11;s9;s10s12;s8;s2;s3;s4;s5;s12;s12;s12;s16;s16;/rC:-.8653,-.5012,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;;2.6023,1.5026,0;4.3462,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4632,.4976,0;3.4742,3.5027,0;4.7689,1.2451,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-.8689,2.0026,0;-1.2998,1.2513,0;

Duplicates ChEBI183659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183659.sdf

Formula	C₁₂H₉ClN₄S
MW	276.74
InChIKey	YPICNKJZVIZPOO-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.55398
PSA	100.89
MR	73.3184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.39212
PM7_Total_Energy_ev	-2783.14057
PM7_Electronic_Energy_ev	-17287.54429
PM7_Dipole_Debye	2.01146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	283.34
PM7_COSMO_Volue_cubic_ang	306.95
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-5.349
PM7_Electronigativity_ev	5.349
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	3.771658449775903
OPENEYE_Name	4-amino-2-(4-chlorophenyl)-6-methylsulfanyl-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1SC)c2ccc(cc2)Cl)N
Canonical_SMILES	N#Cc1c(N)nc(nc1SC)c1ccc(cc1)Cl
InChI	1/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17)/f/h15H2
InChI_3D	1S/C12H9ClN4S/c1-18-12-9(6-14)10(15)16-11(17-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H2,15,16,17)
AuxInfo	1/1/N:12,2,3,4,5,1,7,8,6,9,11,10,18,13,16,14,15,17/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCNNNNSClHHHHHHHHH/rB:;;d2;s3;s1;s2d3;s4d5;d6;s6;s7;;t1;s9d11;d10s11;s9;s10s12;s8;s2;s3;s4;s5;s12;s12;s12;s16;s16;/rC:-.8653,-.5012,0;2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;;2.6023,1.5026,0;4.3462,2.5028,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;-1.7307,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4632,.4976,0;3.4742,3.5027,0;4.7689,1.2451,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-.8689,2.0026,0;-1.2998,1.2513,0;
Duplicates	ChEBI183659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183659.sdf