CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108360_t1 (8928)

Formula C₂₇H₂₆N₂O₂S

MW 442.57

InChIKey XYZGHMJTLGFEIL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

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 5.94

logP 5.9207

PSA 88.12

MR 132.799

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.90951

PM7_Total_Energy_ev -4806.83714

PM7_Electronic_Energy_ev -46822.53958

PM7_Dipole_Debye 5.51522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 395.16

PM7_COSMO_Volue_cubic_ang 561.05

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.9628968384382803

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

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

Canonical_SMILES Cc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C(C)C

InChI 1/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)/f/h29H

InChI_3D 1S/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)

AuxInfo 1/1/N:23,24,22,1,2,3,4,6,9,5,10,11,7,8,25,26,27,15,12,14,16,13,18,21,17,19,20,28,29,30,31,32/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;s10d11;d9s13;;d17;s17;;s14;s15;;;s16s18;s21;s17s23s24;s18d20;s19s20;d21;d19;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;5.2195,5.0002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;6.0869,5.4977,0;-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;3.0428,5.2507,0;4.3365,2.9951,0;-.4372,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;5.8382,5.9315,0;6.3357,5.064,0;6.5207,5.7465,0;-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 CHEMBL108360_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108360_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108360_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108360_t1.sdf

Formula	C₂₇H₂₆N₂O₂S
MW	442.57
InChIKey	XYZGHMJTLGFEIL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
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	5.94
logP	5.9207
PSA	88.12
MR	132.799
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.90951
PM7_Total_Energy_ev	-4806.83714
PM7_Electronic_Energy_ev	-46822.53958
PM7_Dipole_Debye	5.51522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	395.16
PM7_COSMO_Volue_cubic_ang	561.05
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.9628968384382803
OPENEYE_Name	5-isopropyl-4-(1-naphthylmethyl)-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)C)C(C)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C(C)C
InChI	1/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)/f/h29H
InChI_3D	1S/C27H26N2O2S/c1-17(2)25-23(15-21-9-6-8-19-7-4-5-10-22(19)21)28-27(29-26(25)31)32-16-24(30)20-13-11-18(3)12-14-20/h4-14,17H,15-16H2,1-3H3,(H,28,29,31)
AuxInfo	1/1/N:23,24,22,1,2,3,4,6,9,5,10,11,7,8,25,26,27,15,12,14,16,13,18,21,17,19,20,28,29,30,31,32/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;s10d11;d9s13;;d17;s17;;s14;s15;;;s16s18;s21;s17s23s24;s18d20;s19s20;d21;d19;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;5.2195,5.0002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;6.0869,5.4977,0;-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;3.0428,5.2507,0;4.3365,2.9951,0;-.4372,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;5.8382,5.9315,0;6.3357,5.064,0;6.5207,5.7465,0;-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	CHEMBL108360_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108360_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108360_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108360_t1.sdf