CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108944_p0_t0 (9575)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey DEZWPNXOCRFPIH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

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 4.73

logP 3.4455

PSA 66.76

MR 94.1337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.14592

PM7_Total_Energy_ev -3079.83339

PM7_Electronic_Energy_ev -22961.60749

PM7_Dipole_Debye 2.95191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 312.04

PM7_COSMO_Volue_cubic_ang 362.03

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.8608873988799006

OPENEYE_Name (4~{E})-4-benzylidene-2-isopropylsulfanyl-5,5-dimethyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC(C)C)(C)C

Canonical_SMILES CC(SC1=N/C(=C/c2ccccc2)/C(C(=O)N1)(C)C)C

InChI 1/C16H20N2OS/c1-11(2)20-15-17-13(16(3,4)14(19)18-15)10-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C16H20N2OS/c1-11(2)20-15-17-13(16(3,4)14(19)18-15)10-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,17,18,19)/b13-10+

AuxInfo 1/1/N:14,15,12,13,1,2,3,4,5,10,16,6,7,8,9,11,17,18,19,20/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;s7s8;s11;s11;;;s14s15;s7d9;s8s9;d8;s9s16;s1;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;/rC:3.4745,-3.7528,0;3.4774,-2.7528,0;2.6099,-4.2553,0;2.6069,-2.2502,0;1.7394,-3.7527,0;1.7334,-2.7476,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;;-.3403,-.9403,0;-1.7237,.3023,0;4.6199,2.2378,0;3.6149,.5086,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;3.9075,-4.0028,0;3.9108,-2.5034,0;2.6106,-4.7553,0;2.6083,-1.7502,0;1.3071,-4.004,0;.4344,-2.4976,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;5.0522,1.9865,0;4.1877,2.489,0;4.8712,2.6701,0;4.0472,.2574,0;3.3637,.0764,0;3.1827,.7599,0;4.5497,1.122,0;.8674,2.0126,0;

Duplicates CHEMBL108944_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108944_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108944_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108944_p0_t0.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	DEZWPNXOCRFPIH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
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	4.73
logP	3.4455
PSA	66.76
MR	94.1337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.14592
PM7_Total_Energy_ev	-3079.83339
PM7_Electronic_Energy_ev	-22961.60749
PM7_Dipole_Debye	2.95191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	312.04
PM7_COSMO_Volue_cubic_ang	362.03
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.8608873988799006
OPENEYE_Name	(4~{E})-4-benzylidene-2-isopropylsulfanyl-5,5-dimethyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC(C)C)(C)C
Canonical_SMILES	CC(SC1=N/C(=C/c2ccccc2)/C(C(=O)N1)(C)C)C
InChI	1/C16H20N2OS/c1-11(2)20-15-17-13(16(3,4)14(19)18-15)10-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C16H20N2OS/c1-11(2)20-15-17-13(16(3,4)14(19)18-15)10-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,17,18,19)/b13-10+
AuxInfo	1/1/N:14,15,12,13,1,2,3,4,5,10,16,6,7,8,9,11,17,18,19,20/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;s7s8;s11;s11;;;s14s15;s7d9;s8s9;d8;s9s16;s1;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;/rC:3.4745,-3.7528,0;3.4774,-2.7528,0;2.6099,-4.2553,0;2.6069,-2.2502,0;1.7394,-3.7527,0;1.7334,-2.7476,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;;-.3403,-.9403,0;-1.7237,.3023,0;4.6199,2.2378,0;3.6149,.5086,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;3.9075,-4.0028,0;3.9108,-2.5034,0;2.6106,-4.7553,0;2.6083,-1.7502,0;1.3071,-4.004,0;.4344,-2.4976,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;5.0522,1.9865,0;4.1877,2.489,0;4.8712,2.6701,0;4.0472,.2574,0;3.3637,.0764,0;3.1827,.7599,0;4.5497,1.122,0;.8674,2.0126,0;
Duplicates	CHEMBL108944_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108944_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108944_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108944_p0_t0.sdf