CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109297_t0 (9982)

Formula C₁₆H₁₈N₂OS

MW 286.39

InChIKey BNKGSGCPMVMCSR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.7496

PSA 71.31

MR 84.142

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.69943

PM7_Total_Energy_ev -3052.3607

PM7_Electronic_Energy_ev -21820.88071

PM7_Dipole_Debye 5.15294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 313.51

PM7_COSMO_Volue_cubic_ang 362.18

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 2.767335667833917

OPENEYE_Name 2-[(~{E})-but-2-enyl]sulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol

SMILES c1cc(cc(c1)Cc2cc(nc(n2)SCC=CC)O)C

Canonical_SMILES C/C=C/CSc1nc(Cc2cccc(c2)C)cc(n1)O

InChI 1/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/f/h19H

InChI_3D 1S/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/b4-3+

AuxInfo 1/1/N:14,13,11,12,1,2,3,16,4,15,5,6,7,8,9,10,17,18,19,20/F:m/rA:38nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;w11;s6;s11;s7s8;s12;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;;-3.4789,2.0002,0;-1.7349,2.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4755,4.0001,0;2.608,3.5026,0;-4.3442,1.499,0;4.3401,3.4976,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-.4327,-.2506,0;3.477,4.5001,0;2.1758,3.7538,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;4.0888,3.0653,0;4.5913,3.9299,0;4.7724,3.2463,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;

Duplicates CHEMBL109297_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t0.sdf

Formula	C₁₆H₁₈N₂OS
MW	286.39
InChIKey	BNKGSGCPMVMCSR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.7496
PSA	71.31
MR	84.142
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.69943
PM7_Total_Energy_ev	-3052.3607
PM7_Electronic_Energy_ev	-21820.88071
PM7_Dipole_Debye	5.15294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	313.51
PM7_COSMO_Volue_cubic_ang	362.18
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	2.767335667833917
OPENEYE_Name	2-[(~{E})-but-2-enyl]sulfanyl-6-(m-tolylmethyl)pyrimidin-4-ol
SMILES	c1cc(cc(c1)Cc2cc(nc(n2)SCC=CC)O)C
Canonical_SMILES	C/C=C/CSc1nc(Cc2cccc(c2)C)cc(n1)O
InChI	1/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/f/h19H
InChI_3D	1S/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/b4-3+
AuxInfo	1/1/N:14,13,11,12,1,2,3,16,4,15,5,6,7,8,9,10,17,18,19,20/F:m/rA:38nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;w11;s6;s11;s7s8;s12;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-2.6157,3.5053,0;-3.4789,3.0003,0;-1.7438,3.0052,0;-2.6069,1.5001,0;;-3.4789,2.0002,0;-1.7349,2.0001,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4755,4.0001,0;2.608,3.5026,0;-4.3442,1.499,0;4.3401,3.4976,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.6179,4.0053,0;-3.9126,3.249,0;-1.3122,3.2577,0;-2.607,1.0001,0;-.4327,-.2506,0;3.477,4.5001,0;2.1758,3.7538,0;-4.5948,1.9316,0;-4.0936,1.0663,0;-4.7769,1.2484,0;4.0888,3.0653,0;4.5913,3.9299,0;4.7724,3.2463,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109297_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t0.sdf