CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108647_t1 (9269)

Formula C₂₈H₂₈N₂O₂S

MW 456.6

InChIKey XZWAFKYGFDWKDP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.24

logP 6.2291

PSA 88.12

MR 137.765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.43528

PM7_Total_Energy_ev -4957.02521

PM7_Electronic_Energy_ev -47664.73531

PM7_Dipole_Debye 4.76063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 437.7

PM7_COSMO_Volue_cubic_ang 572.88

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 2.9575753957954842

OPENEYE_Name 2-[2-(2,4-dimethylphenyl)-2-oxo-ethyl]sulfanyl-5-isopropyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4C)C)C(C)C

Canonical_SMILES Cc1ccc(c(c1)C)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C(C)C

InChI 1/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)/f/h30H

InChI_3D 1S/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)

AuxInfo 1/1/N:24,25,22,23,1,2,3,4,6,8,5,9,7,10,26,27,28,14,16,11,15,13,12,18,21,17,19,20,29,30,31,32,33/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s9d10;d8s12;s10d13;;d17;s17;;s13;s14;s16;;;s15s18;s21;s17s24s25;s18d20;s19s20;d21;d19;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;/rC:3.4726,-4.003,0;3.4699,-2.9973,0;-.0022,-4.0101,0;2.6061,-4.5032,0;2.6007,-2.4919,0;.8702,-4.5089,0;4.3431,3.4924,0;-.0035,-3.0044,0;5.2106,3.9899,0;4.3518,5.4975,0;1.7355,-4.0077,0;1.7342,-3.002,0;3.4755,4.0001,0;5.2194,4.9899,0;.8674,-2.4976,0;3.4755,5.0052,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;6.089,5.4835,0;2.6124,5.5103,0;-1.3665,.3641,0;-1.7307,-1.0024,0;.8674,-1.4976,0;2.6052,2.5026,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;3.906,-4.2525,0;3.903,-2.7474,0;-.4345,-4.2613,0;2.6076,-5.0032,0;2.5994,-1.9919,0;.8716,-5.0089,0;4.3409,2.9924,0;-.4372,-2.7555,0;5.6422,3.7374,0;4.3562,5.9975,0;5.8422,5.9184,0;6.3358,5.0487,0;6.5238,5.7304,0;2.8649,5.9418,0;2.3598,5.0787,0;2.1808,5.7628,0;-1.7992,.1135,0;-1.6171,.7968,0;-.9339,.6147,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;-2.1633,-1.253,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;-.6147,-.9339,0;.8674,2.0126,0;

Duplicates CHEMBL108647_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t1.sdf

Formula	C₂₈H₂₈N₂O₂S
MW	456.6
InChIKey	XZWAFKYGFDWKDP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.24
logP	6.2291
PSA	88.12
MR	137.765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.43528
PM7_Total_Energy_ev	-4957.02521
PM7_Electronic_Energy_ev	-47664.73531
PM7_Dipole_Debye	4.76063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	437.7
PM7_COSMO_Volue_cubic_ang	572.88
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	2.9575753957954842
OPENEYE_Name	2-[2-(2,4-dimethylphenyl)-2-oxo-ethyl]sulfanyl-5-isopropyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4C)C)C(C)C
Canonical_SMILES	Cc1ccc(c(c1)C)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C(C)C
InChI	1/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)/f/h30H
InChI_3D	1S/C28H28N2O2S/c1-17(2)26-24(15-21-10-7-9-20-8-5-6-11-23(20)21)29-28(30-27(26)32)33-16-25(31)22-13-12-18(3)14-19(22)4/h5-14,17H,15-16H2,1-4H3,(H,29,30,32)
AuxInfo	1/1/N:24,25,22,23,1,2,3,4,6,8,5,9,7,10,26,27,28,14,16,11,15,13,12,18,21,17,19,20,29,30,31,32,33/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s9d10;d8s12;s10d13;;d17;s17;;s13;s14;s16;;;s15s18;s21;s17s24s25;s18d20;s19s20;d21;d19;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;/rC:3.4726,-4.003,0;3.4699,-2.9973,0;-.0022,-4.0101,0;2.6061,-4.5032,0;2.6007,-2.4919,0;.8702,-4.5089,0;4.3431,3.4924,0;-.0035,-3.0044,0;5.2106,3.9899,0;4.3518,5.4975,0;1.7355,-4.0077,0;1.7342,-3.002,0;3.4755,4.0001,0;5.2194,4.9899,0;.8674,-2.4976,0;3.4755,5.0052,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;6.089,5.4835,0;2.6124,5.5103,0;-1.3665,.3641,0;-1.7307,-1.0024,0;.8674,-1.4976,0;2.6052,2.5026,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;3.906,-4.2525,0;3.903,-2.7474,0;-.4345,-4.2613,0;2.6076,-5.0032,0;2.5994,-1.9919,0;.8716,-5.0089,0;4.3409,2.9924,0;-.4372,-2.7555,0;5.6422,3.7374,0;4.3562,5.9975,0;5.8422,5.9184,0;6.3358,5.0487,0;6.5238,5.7304,0;2.8649,5.9418,0;2.3598,5.0787,0;2.1808,5.7628,0;-1.7992,.1135,0;-1.6171,.7968,0;-.9339,.6147,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;-2.1633,-1.253,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;-.6147,-.9339,0;.8674,2.0126,0;
Duplicates	CHEMBL108647_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t1.sdf