CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108647_t0 (9268)

Formula C₂₈H₂₈N₂O₂S

MW 456.6

InChIKey XZWAFKYGFDWKDP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.22

logP 6.6414

PSA 88.38

MR 136.963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.86178

PM7_Total_Energy_ev -4956.83987

PM7_Electronic_Energy_ev -48203.93581

PM7_Dipole_Debye 4.9795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 428.34

PM7_COSMO_Volue_cubic_ang 576.34

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.7366534141388503

OPENEYE_Name 1-(2,4-dimethylphenyl)-2-[4-hydroxy-5-isopropyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-ethanone

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4C)C)O)C(C)C

Canonical_SMILES Cc1ccc(c(c1)C)C(=O)CSc1nc(O)c(c(n1)Cc1cccc2c1cccc2)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/h32H

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;d19s20;d21;s19;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;s32;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;4.3431,3.4924,0;-2.6079,1.4967,0;5.2106,3.9899,0;4.3518,5.4975,0;-2.613,3.5044,0;-1.7413,3.0029,0;3.4755,4.0001,0;5.2194,4.9899,0;-1.7349,2.0001,0;3.4755,5.0052,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;6.089,5.4835,0;2.6124,5.5103,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;-.8675,1.5026,0;2.6052,2.5026,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;4.3409,2.9924,0;-2.6076,.9967,0;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;2.3598,5.0787,0;2.1808,5.7628,0;2.8649,5.9418,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;-1.7649,-.4444,0;1.3004,-1.7476,0;

Duplicates CHEMBL108647_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t0.sdf

Formula	C₂₈H₂₈N₂O₂S
MW	456.6
InChIKey	XZWAFKYGFDWKDP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.22
logP	6.6414
PSA	88.38
MR	136.963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.86178
PM7_Total_Energy_ev	-4956.83987
PM7_Electronic_Energy_ev	-48203.93581
PM7_Dipole_Debye	4.9795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	428.34
PM7_COSMO_Volue_cubic_ang	576.34
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.7366534141388503
OPENEYE_Name	1-(2,4-dimethylphenyl)-2-[4-hydroxy-5-isopropyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-ethanone
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4C)C)O)C(C)C
Canonical_SMILES	Cc1ccc(c(c1)C)C(=O)CSc1nc(O)c(c(n1)Cc1cccc2c1cccc2)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/h32H
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;d19s20;d21;s19;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;s32;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;4.3431,3.4924,0;-2.6079,1.4967,0;5.2106,3.9899,0;4.3518,5.4975,0;-2.613,3.5044,0;-1.7413,3.0029,0;3.4755,4.0001,0;5.2194,4.9899,0;-1.7349,2.0001,0;3.4755,5.0052,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;6.089,5.4835,0;2.6124,5.5103,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;-.8675,1.5026,0;2.6052,2.5026,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;4.3409,2.9924,0;-2.6076,.9967,0;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;2.3598,5.0787,0;2.1808,5.7628,0;2.8649,5.9418,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;-1.7649,-.4444,0;1.3004,-1.7476,0;
Duplicates	CHEMBL108647_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108647_t0.sdf