CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111200_p0_t0 (12175)

Formula C₁₈H₂₄N₂OS

MW 316.46

InChIKey GGKGPJUREZZKBS-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 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 1

XLogP3 0

XLogP 5.24

logP 4.0015

PSA 66.76

MR 103.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.39848

PM7_Total_Energy_ev -3379.8489

PM7_Electronic_Energy_ev -26437.88223

PM7_Dipole_Debye 2.88942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 351.68

PM7_COSMO_Volue_cubic_ang 404.49

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.7452643051771117

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

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

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

InChI 1/C18H24N2OS/c1-12(2)11-22-17-19-15(18(4,5)16(21)20-17)10-14-8-6-7-13(3)9-14/h6-10,12H,11H2,1-5H3,(H,19,20,21)/f/h20H

InChI_3D 1S/C18H24N2OS/c1-12(2)11-22-17-19-15(18(4,5)16(21)20-17)10-14-8-6-7-13(3)9-14/h6-10,12H,11H2,1-5H3,(H,19,20,21)/b15-10+

AuxInfo 1/1/N:15,16,12,13,14,1,3,2,4,10,17,18,6,5,7,8,9,11,19,20,21,22/E:(1,2)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8;s6;s11;s11;;;;s15s16s17;s7d9;s8s9;d8;s9s17;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;4.8339,1.3622,0;5.196,-.0049,0;3.4668,1.0001,0;4.3314,.4976,0;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;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;

Duplicates CHEMBL111200_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111200_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111200_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111200_p0_t0.sdf

Formula	C₁₈H₂₄N₂OS
MW	316.46
InChIKey	GGKGPJUREZZKBS-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	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	1
XLogP3	0
XLogP	5.24
logP	4.0015
PSA	66.76
MR	103.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.39848
PM7_Total_Energy_ev	-3379.8489
PM7_Electronic_Energy_ev	-26437.88223
PM7_Dipole_Debye	2.88942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	351.68
PM7_COSMO_Volue_cubic_ang	404.49
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.7452643051771117
OPENEYE_Name	(4~{E})-2-isobutylsulfanyl-5,5-dimethyl-4-(m-tolylmethylene)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)C)C=C2C(C(=O)NC(=N2)SCC(C)C)(C)C
Canonical_SMILES	CC(CSC1=N/C(=C/c2cccc(c2)C)/C(C(=O)N1)(C)C)C
InChI	1/C18H24N2OS/c1-12(2)11-22-17-19-15(18(4,5)16(21)20-17)10-14-8-6-7-13(3)9-14/h6-10,12H,11H2,1-5H3,(H,19,20,21)/f/h20H
InChI_3D	1S/C18H24N2OS/c1-12(2)11-22-17-19-15(18(4,5)16(21)20-17)10-14-8-6-7-13(3)9-14/h6-10,12H,11H2,1-5H3,(H,19,20,21)/b15-10+
AuxInfo	1/1/N:15,16,12,13,14,1,3,2,4,10,17,18,6,5,7,8,9,11,19,20,21,22/E:(1,2)(4,5)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;s7s8;s6;s11;s11;;;;s15s16s17;s7d9;s8s9;d8;s9s17;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;4.8339,1.3622,0;5.196,-.0049,0;3.4668,1.0001,0;4.3314,.4976,0;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;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;
Duplicates	CHEMBL111200_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111200_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111200_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111200_p0_t0.sdf