CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183355 (98167)

Formula C₁₂H₁₂N₂OS

MW 232.3

InChIKey BEEYAIQJLUJSMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.8741

PSA 60.31

MR 65.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.93005

PM7_Total_Energy_ev -2479.56683

PM7_Electronic_Energy_ev -15020.15027

PM7_Dipole_Debye 4.08095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 259.86

PM7_COSMO_Volue_cubic_ang 276.92

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.7987961285008236

OPENEYE_Name 4-(4-methoxyphenyl)-2-methylsulfanyl-pyrimidine

SMILES c1cc(ccc1c2ccnc(n2)SC)OC

Canonical_SMILES COc1ccc(cc1)c1ccnc(n1)SC

InChI 1/C12H12N2OS/c1-15-10-5-3-9(4-6-10)11-7-8-13-12(14-11)16-2/h3-8H,1-2H3

InChI_3D 1S/C12H12N2OS/c1-15-10-5-3-9(4-6-10)11-7-8-13-12(14-11)16-2/h3-8H,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;;;;s6d10;d9s10;s8s11;s10s12;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-5.008,0;4.1174,1.3732,0;.8674,1.5126,0;1.7348,0,0;.8674,-4.508,0;3.2529,1.8757,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;

Duplicates ChEBI183355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183355.sdf

Formula	C₁₂H₁₂N₂OS
MW	232.3
InChIKey	BEEYAIQJLUJSMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.8741
PSA	60.31
MR	65.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.93005
PM7_Total_Energy_ev	-2479.56683
PM7_Electronic_Energy_ev	-15020.15027
PM7_Dipole_Debye	4.08095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	259.86
PM7_COSMO_Volue_cubic_ang	276.92
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.7987961285008236
OPENEYE_Name	4-(4-methoxyphenyl)-2-methylsulfanyl-pyrimidine
SMILES	c1cc(ccc1c2ccnc(n2)SC)OC
Canonical_SMILES	COc1ccc(cc1)c1ccnc(n1)SC
InChI	1/C12H12N2OS/c1-15-10-5-3-9(4-6-10)11-7-8-13-12(14-11)16-2/h3-8H,1-2H3
InChI_3D	1S/C12H12N2OS/c1-15-10-5-3-9(4-6-10)11-7-8-13-12(14-11)16-2/h3-8H,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;;;;s6d10;d9s10;s8s11;s10s12;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;.8674,-3.508,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-5.008,0;4.1174,1.3732,0;.8674,1.5126,0;1.7348,0,0;.8674,-4.508,0;3.2529,1.8757,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;
Duplicates	ChEBI183355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183355.sdf