CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111368_t1 (12375)

Formula C₁₅H₁₈N₂OS

MW 274.38

InChIKey DLXAQQFYZLUIFO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

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 3.49

logP 3.1696

PSA 71.05

MR 80.6117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.26992

PM7_Total_Energy_ev -2930.40694

PM7_Electronic_Energy_ev -20865.59534

PM7_Dipole_Debye 5.24065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 298.4

PM7_COSMO_Volue_cubic_ang 345.94

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.14983868130535

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

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

Canonical_SMILES CC(Sc1nc(Cc2cccc(c2)C)cc(=O)[nH]1)C

InChI 1/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)8-12-6-4-5-11(3)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)/f/h17H

InChI_3D 1S/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)8-12-6-4-5-11(3)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)

AuxInfo 1/1/N:12,13,11,1,2,3,4,14,5,15,6,7,8,9,10,16,17,18,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;;s7s8;s12s13;s8d10;s9s10;d9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/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;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;-.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;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 CHEMBL111368_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t1.sdf

Formula	C₁₅H₁₈N₂OS
MW	274.38
InChIKey	DLXAQQFYZLUIFO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
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	3.49
logP	3.1696
PSA	71.05
MR	80.6117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.26992
PM7_Total_Energy_ev	-2930.40694
PM7_Electronic_Energy_ev	-20865.59534
PM7_Dipole_Debye	5.24065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	298.4
PM7_COSMO_Volue_cubic_ang	345.94
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.14983868130535
OPENEYE_Name	2-isopropylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SC(C)C)C
Canonical_SMILES	CC(Sc1nc(Cc2cccc(c2)C)cc(=O)[nH]1)C
InChI	1/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)8-12-6-4-5-11(3)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)/f/h17H
InChI_3D	1S/C15H18N2OS/c1-10(2)19-15-16-13(9-14(18)17-15)8-12-6-4-5-11(3)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17,18)
AuxInfo	1/1/N:12,13,11,1,2,3,4,14,5,15,6,7,8,9,10,16,17,18,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;s6;;;s7s8;s12s13;s8d10;s9s10;d9;s10s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/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;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;-.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;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	CHEMBL111368_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111368_t1.sdf