CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109297_t1 (9983)

Formula C₁₆H₁₈N₂OS

MW 286.39

InChIKey BNKGSGCPMVMCSR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.3373

PSA 71.05

MR 84.9447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.78902

PM7_Total_Energy_ev -3052.63241

PM7_Electronic_Energy_ev -22466.32377

PM7_Dipole_Debye 3.9715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 297.93

PM7_COSMO_Volue_cubic_ang 366.07

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 3.1903127753303964

OPENEYE_Name 2-[(~{E})-but-2-enyl]sulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SCC=CC)C

Canonical_SMILES C/C=C/CSc1nc(Cc2cccc(c2)C)cc(=O)[nH]1

InChI 1/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/b4-3+

AuxInfo 1/1/N:14,13,11,12,1,2,3,16,4,15,5,6,7,8,9,10,17,18,19,20/F:m/rA:38nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;w11;s6;s11;s7s8;s12;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;1.7349,-4.0105,0;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;3.4755,4.0001,0;2.608,3.5026,0;2.6002,-4.5118,0;3.4784,5.0001,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;3.9078,3.7488,0;2.1758,3.7538,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;2.9784,5.0015,0;3.9784,4.9986,0;3.4798,5.5001,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL109297_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t1.sdf

Formula	C₁₆H₁₈N₂OS
MW	286.39
InChIKey	BNKGSGCPMVMCSR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.3373
PSA	71.05
MR	84.9447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.78902
PM7_Total_Energy_ev	-3052.63241
PM7_Electronic_Energy_ev	-22466.32377
PM7_Dipole_Debye	3.9715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	297.93
PM7_COSMO_Volue_cubic_ang	366.07
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	3.1903127753303964
OPENEYE_Name	2-[(~{E})-but-2-enyl]sulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SCC=CC)C
Canonical_SMILES	C/C=C/CSc1nc(Cc2cccc(c2)C)cc(=O)[nH]1
InChI	1/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/b4-3+
AuxInfo	1/1/N:14,13,11,12,1,2,3,16,4,15,5,6,7,8,9,10,17,18,19,20/F:m/rA:38nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;w11;s6;s11;s7s8;s12;s8d10;s9s10;d9;s10s16;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;1.7349,-4.0105,0;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;3.4755,4.0001,0;2.608,3.5026,0;2.6002,-4.5118,0;3.4784,5.0001,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;3.9078,3.7488,0;2.1758,3.7538,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;2.9784,5.0015,0;3.9784,4.9986,0;3.4798,5.5001,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL109297_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109297_t1.sdf