CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108396 (8976)

Formula C₂₇H₂₆N₂O₃S

MW 458.57

InChIKey LXZXXMLKRZNKEG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.6209

PSA 97.35

MR 134.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.97807

PM7_Total_Energy_ev -5101.62721

PM7_Electronic_Energy_ev -49623.10747

PM7_Dipole_Debye 6.48987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 403.67

PM7_COSMO_Volue_cubic_ang 565.74

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.969687532877433

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

SMILES c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)OC)C(C)C

Canonical_SMILES COc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C(C)C

InChI 1/C27H26N2O3S/c1-17(2)25-23(15-20-9-6-8-18-7-4-5-10-22(18)20)28-27(29-26(25)31)33-16-24(30)19-11-13-21(32-3)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)/f/h29H

InChI_3D 1S/C27H26N2O3S/c1-17(2)25-23(15-20-9-6-8-18-7-4-5-10-22(18)20)28-27(29-26(25)31)33-16-24(30)19-11-13-21(32-3)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)

AuxInfo 1/1/N:22,23,24,1,2,3,4,6,9,5,7,8,10,11,25,26,27,12,14,15,16,13,18,21,17,19,20,28,29,31,30,32,33/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;s10d11;;d17;s17;;s14;;;;s15s18;s21;s17s22s23;s18d20;s19s20;d19;d21;s16s24;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/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;3.4755,5.0001,0;4.3387,3.4951,0;-.0035,-3.0044,0;4.3475,5.5002,0;5.2106,3.9951,0;1.7355,-4.0077,0;1.7342,-3.002,0;3.4755,4.0001,0;.8674,-2.4976,0;5.2195,5.0002,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-1.3665,.3641,0;-1.7307,-1.0024,0;6.0898,6.4977,0;.8674,-1.4976,0;2.6052,2.5026,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;1.7435,4.0051,0;6.0869,5.4977,0;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;3.0428,5.2507,0;4.3365,2.9951,0;-.4372,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;-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;5.5898,6.4992,0;6.5898,6.4963,0;6.0913,6.9977,0;.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 CHEMBL108396

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108396.sdf

Formula	C₂₇H₂₆N₂O₃S
MW	458.57
InChIKey	LXZXXMLKRZNKEG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.6209
PSA	97.35
MR	134.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.97807
PM7_Total_Energy_ev	-5101.62721
PM7_Electronic_Energy_ev	-49623.10747
PM7_Dipole_Debye	6.48987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	403.67
PM7_COSMO_Volue_cubic_ang	565.74
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.969687532877433
OPENEYE_Name	5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C(C)C
InChI	1/C27H26N2O3S/c1-17(2)25-23(15-20-9-6-8-18-7-4-5-10-22(18)20)28-27(29-26(25)31)33-16-24(30)19-11-13-21(32-3)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)/f/h29H
InChI_3D	1S/C27H26N2O3S/c1-17(2)25-23(15-20-9-6-8-18-7-4-5-10-22(18)20)28-27(29-26(25)31)33-16-24(30)19-11-13-21(32-3)14-12-19/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)
AuxInfo	1/1/N:22,23,24,1,2,3,4,6,9,5,7,8,10,11,25,26,27,12,14,15,16,13,18,21,17,19,20,28,29,31,30,32,33/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;s10d11;;d17;s17;;s14;;;;s15s18;s21;s17s22s23;s18d20;s19s20;d19;d21;s16s24;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/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;3.4755,5.0001,0;4.3387,3.4951,0;-.0035,-3.0044,0;4.3475,5.5002,0;5.2106,3.9951,0;1.7355,-4.0077,0;1.7342,-3.002,0;3.4755,4.0001,0;.8674,-2.4976,0;5.2195,5.0002,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-1.3665,.3641,0;-1.7307,-1.0024,0;6.0898,6.4977,0;.8674,-1.4976,0;2.6052,2.5026,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;1.7435,4.0051,0;6.0869,5.4977,0;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;3.0428,5.2507,0;4.3365,2.9951,0;-.4372,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;-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;5.5898,6.4992,0;6.5898,6.4963,0;6.0913,6.9977,0;.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	CHEMBL108396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108396.sdf