CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111523_p0_t0 (12558)

Formula C₁₄H₁₆N₂OS

MW 260.35

InChIKey RIFGLRPLDVBMPO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

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 3.8

logP 2.6669

PSA 66.76

MR 84.5197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.10399

PM7_Total_Energy_ev -2779.79868

PM7_Electronic_Energy_ev -19298.46673

PM7_Dipole_Debye 2.28991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 279.48

PM7_COSMO_Volue_cubic_ang 318.65

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.906186565304088

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

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

Canonical_SMILES CSC1=N/C(=C/c2ccccc2)/C(C(=O)N1)(C)C

InChI 1/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/f/h16H

InChI_3D 1S/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/b11-9+

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,10,6,7,8,9,11,15,16,17,18/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;s7s8;s11;s11;;s7d9;s8s9;d8;s9s14;s1;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/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;3.4668,1.0001,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;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;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.8674,2.0126,0;

Duplicates CHEMBL111523_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111523_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111523_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111523_p0_t0.sdf

Formula	C₁₄H₁₆N₂OS
MW	260.35
InChIKey	RIFGLRPLDVBMPO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
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	3.8
logP	2.6669
PSA	66.76
MR	84.5197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.10399
PM7_Total_Energy_ev	-2779.79868
PM7_Electronic_Energy_ev	-19298.46673
PM7_Dipole_Debye	2.28991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	279.48
PM7_COSMO_Volue_cubic_ang	318.65
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.906186565304088
OPENEYE_Name	(4~{E})-4-benzylidene-5,5-dimethyl-2-methylsulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC)(C)C
Canonical_SMILES	CSC1=N/C(=C/c2ccccc2)/C(C(=O)N1)(C)C
InChI	1/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/f/h16H
InChI_3D	1S/C14H16N2OS/c1-14(2)11(9-10-7-5-4-6-8-10)15-13(18-3)16-12(14)17/h4-9H,1-3H3,(H,15,16,17)/b11-9+
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,10,6,7,8,9,11,15,16,17,18/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;s7s8;s11;s11;;s7d9;s8s9;d8;s9s14;s1;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;/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;3.4668,1.0001,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;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;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.8674,2.0126,0;
Duplicates	CHEMBL111523_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111523_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111523_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111523_p0_t0.sdf