CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109772_t1 (10526)

Formula C₁₂H₁₂N₂OS

MW 232.3

InChIKey FQRCZXHZAKAIFX-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

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 2.26

logP 2.0826

PSA 71.05

MR 66.0317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.45293

PM7_Total_Energy_ev -2480.22479

PM7_Electronic_Energy_ev -15292.00299

PM7_Dipole_Debye 4.28462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 256.25

PM7_COSMO_Volue_cubic_ang 276.67

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.2401460335807277

OPENEYE_Name 4-benzyl-2-methylsulfanyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)Cc2cc(=O)[nH]c(n2)SC

Canonical_SMILES CSc1nc(Cc2ccccc2)cc(=O)[nH]1

InChI 1/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)/f/h14H

InChI_3D 1S/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;s7s8;s8d10;s9s10;d9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s14;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;3.4668,1.0001,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-5.008,0;-.4327,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL109772_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t1.sdf

Formula	C₁₂H₁₂N₂OS
MW	232.3
InChIKey	FQRCZXHZAKAIFX-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
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	2.26
logP	2.0826
PSA	71.05
MR	66.0317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.45293
PM7_Total_Energy_ev	-2480.22479
PM7_Electronic_Energy_ev	-15292.00299
PM7_Dipole_Debye	4.28462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	256.25
PM7_COSMO_Volue_cubic_ang	276.67
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.2401460335807277
OPENEYE_Name	4-benzyl-2-methylsulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2cc(=O)[nH]c(n2)SC
Canonical_SMILES	CSc1nc(Cc2ccccc2)cc(=O)[nH]1
InChI	1/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)/f/h14H
InChI_3D	1S/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,12,6,7,8,9,10,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;s7s8;s8d10;s9s10;d9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s14;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;3.4668,1.0001,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-5.008,0;-.4327,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL109772_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109772_t1.sdf