CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109677_s0_p0_t0 (10417)

Formula C₁₈H₂₄N₂OS

MW 316.46

InChIKey AEUUKYQZGLHKGA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 4.144

PSA 66.76

MR 103.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.46425

PM7_Total_Energy_ev -3379.91216

PM7_Electronic_Energy_ev -26760.502

PM7_Dipole_Debye 3.21519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 348.07

PM7_COSMO_Volue_cubic_ang 404.32

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.786923239611844

OPENEYE_Name (4~{E})-5,5-dimethyl-2-[(1~{R})-1-methylpropyl]sulfanyl-4-(m-tolylmethylene)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)C)C=C2C(C(=O)NC(=N2)SC(C)CC)(C)C

Canonical_SMILES CC[C@H](SC1=N/C(=C/c2cccc(c2)C)/C(C(=O)N1)(C)C)C

InChI 1/C18H24N2OS/c1-6-13(3)22-17-19-15(18(4,5)16(21)20-17)11-14-9-7-8-12(2)10-14/h7-11,13H,6H2,1-5H3,(H,19,20,21)/f/h20H

InChI_3D 1S/C18H24N2OS/c1-6-13(3)22-17-19-15(18(4,5)16(21)20-17)11-14-9-7-8-12(2)10-14/h7-11,13H,6H2,1-5H3,(H,19,20,21)/b15-11+/t13-/m1/s1

AuxInfo 1/1/N:15,12,16,13,14,17,1,3,2,4,10,6,18,5,7,8,9,11,19,20,21,22/E:(4,5)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8;s6;s11;s11;;;s15;s16s17;s7d9;s8s9;d8;s9s18;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:2.5987,-4.2514,0;1.7349,-3.7476,0;3.47,-3.7501,0;2.6047,-2.2463,0;1.7334,-2.7476,0;3.4774,-2.745,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;;4.3441,-2.2462,0;-.3403,-.9403,0;-1.7237,.3023,0;4.6051,2.4968,0;2.608,3.5026,0;3.6052,2.4997,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;2.5973,-4.7514,0;1.3015,-3.997,0;3.9019,-4.002,0;2.6039,-1.7463,0;.4344,-2.4976,0;4.5935,-2.6796,0;4.0948,-1.8128,0;4.7775,-1.9968,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;4.6066,2.9968,0;4.6037,1.9968,0;5.1051,2.4954,0;3.108,3.5011,0;2.108,3.504,0;2.6095,4.0026,0;3.6066,2.9997,0;3.6037,1.9997,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL109677_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109677_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109677_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109677_s0_p0_t0.sdf

Formula	C₁₈H₂₄N₂OS
MW	316.46
InChIKey	AEUUKYQZGLHKGA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	4.144
PSA	66.76
MR	103.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.46425
PM7_Total_Energy_ev	-3379.91216
PM7_Electronic_Energy_ev	-26760.502
PM7_Dipole_Debye	3.21519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	348.07
PM7_COSMO_Volue_cubic_ang	404.32
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.786923239611844
OPENEYE_Name	(4~{E})-5,5-dimethyl-2-[(1~{R})-1-methylpropyl]sulfanyl-4-(m-tolylmethylene)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)C)C=C2C(C(=O)NC(=N2)SC(C)CC)(C)C
Canonical_SMILES	CC[C@H](SC1=N/C(=C/c2cccc(c2)C)/C(C(=O)N1)(C)C)C
InChI	1/C18H24N2OS/c1-6-13(3)22-17-19-15(18(4,5)16(21)20-17)11-14-9-7-8-12(2)10-14/h7-11,13H,6H2,1-5H3,(H,19,20,21)/f/h20H
InChI_3D	1S/C18H24N2OS/c1-6-13(3)22-17-19-15(18(4,5)16(21)20-17)11-14-9-7-8-12(2)10-14/h7-11,13H,6H2,1-5H3,(H,19,20,21)/b15-11+/t13-/m1/s1
AuxInfo	1/1/N:15,12,16,13,14,17,1,3,2,4,10,6,18,5,7,8,9,11,19,20,21,22/E:(4,5)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8;s6;s11;s11;;;s15;s16s17;s7d9;s8s9;d8;s9s18;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:2.5987,-4.2514,0;1.7349,-3.7476,0;3.47,-3.7501,0;2.6047,-2.2463,0;1.7334,-2.7476,0;3.4774,-2.745,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;;4.3441,-2.2462,0;-.3403,-.9403,0;-1.7237,.3023,0;4.6051,2.4968,0;2.608,3.5026,0;3.6052,2.4997,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;2.5973,-4.7514,0;1.3015,-3.997,0;3.9019,-4.002,0;2.6039,-1.7463,0;.4344,-2.4976,0;4.5935,-2.6796,0;4.0948,-1.8128,0;4.7775,-1.9968,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;4.6066,2.9968,0;4.6037,1.9968,0;5.1051,2.4954,0;3.108,3.5011,0;2.108,3.504,0;2.6095,4.0026,0;3.6066,2.9997,0;3.6037,1.9997,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL109677_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109677_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109677_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109677_s0_p0_t0.sdf