CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111431_p0_t0 (12451)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey RKYPUUQSFLRZJQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.09

logP 2.9753

PSA 66.76

MR 89.4857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.68653

PM7_Total_Energy_ev -2929.94971

PM7_Electronic_Energy_ev -21091.94109

PM7_Dipole_Debye 2.52842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 297.51

PM7_COSMO_Volue_cubic_ang 339.97

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.8783235055534755

OPENEYE_Name (4~{E})-5,5-dimethyl-2-methylsulfanyl-4-(m-tolylmethylene)-1~{H}-pyrimidin-6-one

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

Canonical_SMILES CSC1=N/C(=C/c2cccc(c2)C)/C(C(=O)N1)(C)C

InChI 1/C15H18N2OS/c1-10-6-5-7-11(8-10)9-12-15(2,3)13(18)17-14(16-12)19-4/h5-9H,1-4H3,(H,16,17,18)/f/h17H

InChI_3D 1S/C15H18N2OS/c1-10-6-5-7-11(8-10)9-12-15(2,3)13(18)17-14(16-12)19-4/h5-9H,1-4H3,(H,16,17,18)/b12-9+

AuxInfo 1/1/N:12,13,14,15,1,3,2,4,10,6,5,7,8,9,11,16,17,18,19/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8;s6;s11;s11;;s7d9;s8s9;d8;s9s15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/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;3.4668,1.0001,0;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;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.8674,2.0126,0;

Duplicates CHEMBL111431_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111431_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111431_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111431_p0_t0.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	RKYPUUQSFLRZJQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.09
logP	2.9753
PSA	66.76
MR	89.4857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.68653
PM7_Total_Energy_ev	-2929.94971
PM7_Electronic_Energy_ev	-21091.94109
PM7_Dipole_Debye	2.52842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	297.51
PM7_COSMO_Volue_cubic_ang	339.97
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.8783235055534755
OPENEYE_Name	(4~{E})-5,5-dimethyl-2-methylsulfanyl-4-(m-tolylmethylene)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)C)C=C2C(C(=O)NC(=N2)SC)(C)C
Canonical_SMILES	CSC1=N/C(=C/c2cccc(c2)C)/C(C(=O)N1)(C)C
InChI	1/C15H18N2OS/c1-10-6-5-7-11(8-10)9-12-15(2,3)13(18)17-14(16-12)19-4/h5-9H,1-4H3,(H,16,17,18)/f/h17H
InChI_3D	1S/C15H18N2OS/c1-10-6-5-7-11(8-10)9-12-15(2,3)13(18)17-14(16-12)19-4/h5-9H,1-4H3,(H,16,17,18)/b12-9+
AuxInfo	1/1/N:12,13,14,15,1,3,2,4,10,6,5,7,8,9,11,16,17,18,19/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8;s6;s11;s11;;s7d9;s8s9;d8;s9s15;s1;s2;s3;s4;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/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;3.4668,1.0001,0;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;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.8674,2.0126,0;
Duplicates	CHEMBL111431_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111431_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111431_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111431_p0_t0.sdf