CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110007_t1 (10793)

Formula C₁₄H₁₆N₂OS

MW 260.35

InChIKey CATYGKYAPPFAPY-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 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 2.86

logP 2.6994

PSA 71.05

MR 75.9637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.67565

PM7_Total_Energy_ev -2780.44826

PM7_Electronic_Energy_ev -18998.00059

PM7_Dipole_Debye 3.89825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 287.39

PM7_COSMO_Volue_cubic_ang 320.4

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 3.0624381341252165

OPENEYE_Name 5-methyl-2-methylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2c(c(=O)[nH]c(n2)SC)C)C

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

InChI 1/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)/f/h16H

InChI_3D 1S/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)

AuxInfo 1/1/N:11,12,13,1,2,3,4,14,5,7,6,8,9,10,15,16,17,18/F:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;s6s8;s8d10;s9s10;d9;s10s13;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;/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;-.8653,-.5012,0;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;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;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 CHEMBL110007_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t1.sdf

Formula	C₁₄H₁₆N₂OS
MW	260.35
InChIKey	CATYGKYAPPFAPY-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	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	2.86
logP	2.6994
PSA	71.05
MR	75.9637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.67565
PM7_Total_Energy_ev	-2780.44826
PM7_Electronic_Energy_ev	-18998.00059
PM7_Dipole_Debye	3.89825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	287.39
PM7_COSMO_Volue_cubic_ang	320.4
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	3.0624381341252165
OPENEYE_Name	5-methyl-2-methylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2c(c(=O)[nH]c(n2)SC)C)C
Canonical_SMILES	CSc1nc(Cc2cccc(c2)C)c(c(=O)[nH]1)C
InChI	1/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)/f/h16H
InChI_3D	1S/C14H16N2OS/c1-9-5-4-6-11(7-9)8-12-10(2)13(17)16-14(15-12)18-3/h4-7H,8H2,1-3H3,(H,15,16,17)
AuxInfo	1/1/N:11,12,13,1,2,3,4,14,5,7,6,8,9,10,15,16,17,18/F:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;s5;s7;;s6s8;s8d10;s9s10;d9;s10s13;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;/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;-.8653,-.5012,0;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;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;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	CHEMBL110007_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110007_t1.sdf