CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111152_t1 (12111)

Formula C₁₄H₁₆N₂OS

MW 260.35

InChIKey NOQZTMPELDODEZ-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 4

Unbranched_Chain 1

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 3.2

logP 2.8612

PSA 71.05

MR 75.6457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.42198

PM7_Total_Energy_ev -2780.26407

PM7_Electronic_Energy_ev -18942.11941

PM7_Dipole_Debye 4.71421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 283.65

PM7_COSMO_Volue_cubic_ang 321.23

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.1666383701188456

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

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

Canonical_SMILES CC(Sc1nc(Cc2ccccc2)cc(=O)[nH]1)C

InChI 1/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)/f/h16H

InChI_3D 1S/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,5,13,6,14,7,8,9,10,15,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;s11s12;s8d10;s9s10;d9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/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;4.6199,2.2378,0;3.6149,.5086,0;.8674,-1.4976,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;.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;5.0522,1.9865,0;4.1877,2.489,0;4.8712,2.6701,0;4.0472,.2574,0;3.3637,.0764,0;3.1827,.7599,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.5497,1.122,0;.8674,2.0126,0;

Duplicates CHEMBL111152_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t1.sdf

Formula	C₁₄H₁₆N₂OS
MW	260.35
InChIKey	NOQZTMPELDODEZ-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	4
Unbranched_Chain	1
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	3.2
logP	2.8612
PSA	71.05
MR	75.6457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.42198
PM7_Total_Energy_ev	-2780.26407
PM7_Electronic_Energy_ev	-18942.11941
PM7_Dipole_Debye	4.71421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	283.65
PM7_COSMO_Volue_cubic_ang	321.23
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.1666383701188456
OPENEYE_Name	4-benzyl-2-isopropylsulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2cc(=O)[nH]c(n2)SC(C)C
Canonical_SMILES	CC(Sc1nc(Cc2ccccc2)cc(=O)[nH]1)C
InChI	1/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)/f/h16H
InChI_3D	1S/C14H16N2OS/c1-10(2)18-14-15-12(9-13(17)16-14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,5,13,6,14,7,8,9,10,15,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;s7s8;s11s12;s8d10;s9s10;d9;s10s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;/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;4.6199,2.2378,0;3.6149,.5086,0;.8674,-1.4976,0;4.1174,1.3732,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;.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;5.0522,1.9865,0;4.1877,2.489,0;4.8712,2.6701,0;4.0472,.2574,0;3.3637,.0764,0;3.1827,.7599,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.5497,1.122,0;.8674,2.0126,0;
Duplicates	CHEMBL111152_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111152_t1.sdf