CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109512_t1 (10221)

Formula C₁₃H₁₄N₂OS

MW 246.33

InChIKey KRJUDOJQJGTRAG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

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 2.56

logP 2.391

PSA 71.05

MR 70.9977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.17102

PM7_Total_Energy_ev -2630.36759

PM7_Electronic_Energy_ev -16999.1082

PM7_Dipole_Debye 4.81347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 274.14

PM7_COSMO_Volue_cubic_ang 302.55

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.2204007608034084

OPENEYE_Name 2-methylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

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

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

InChI 1/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)/f/h15H

InChI_3D 1S/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,13,5,6,7,8,9,10,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;s7s8;s8d10;s9s10;d9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s15;/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;2.6002,-4.5118,0;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;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;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 CHEMBL109512_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t1.sdf

Formula	C₁₃H₁₄N₂OS
MW	246.33
InChIKey	KRJUDOJQJGTRAG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
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	2.56
logP	2.391
PSA	71.05
MR	70.9977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.17102
PM7_Total_Energy_ev	-2630.36759
PM7_Electronic_Energy_ev	-16999.1082
PM7_Dipole_Debye	4.81347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	274.14
PM7_COSMO_Volue_cubic_ang	302.55
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.2204007608034084
OPENEYE_Name	2-methylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SC)C
Canonical_SMILES	CSc1nc(Cc2cccc(c2)C)cc(=O)[nH]1
InChI	1/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)/f/h15H
InChI_3D	1S/C13H14N2OS/c1-9-4-3-5-10(6-9)7-11-8-12(16)15-13(14-11)17-2/h3-6,8H,7H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,13,5,6,7,8,9,10,14,15,16,17/F:m/rA:31nCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;s7s8;s8d10;s9s10;d9;s10s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s15;/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;2.6002,-4.5118,0;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;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;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	CHEMBL109512_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109512_t1.sdf