CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108581_t1 (9197)

Formula C₂₅H₂₁ClN₂O₂S

MW 448.97

InChIKey DACBUCXALSQBCF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

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 5.84

logP 5.7047

PSA 88.12

MR 128.036

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.36951

PM7_Total_Energy_ev -4760.33

PM7_Electronic_Energy_ev -44137.43889

PM7_Dipole_Debye 3.78507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 379.89

PM7_COSMO_Volue_cubic_ang 532.56

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.136586894492369

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

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

Canonical_SMILES CCc1c(=O)[nH]c(nc1Cc1cccc2c1cccc2)SCC(=O)c1ccc(cc1)Cl

InChI 1/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)/f/h28H

InChI_3D 1S/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)

AuxInfo 1/1/N:22,24,1,2,3,4,6,9,5,7,8,10,11,23,25,12,14,15,17,16,13,18,21,19,20,31,26,27,28,29,30/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;;s15s18;s16s22;s21;s18d20;s19s20;d21;d19;s20s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/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;-1.7307,-1.0024,0;.8674,-1.4976,0;-.8653,-.5012,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;6.0869,5.4977,0;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;-1.9813,-.5697,0;-2.1633,-1.253,0;-1.4801,-1.4351,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL108581_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108581_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108581_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108581_t1.sdf

Formula	C₂₅H₂₁ClN₂O₂S
MW	448.97
InChIKey	DACBUCXALSQBCF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
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	5.84
logP	5.7047
PSA	88.12
MR	128.036
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.36951
PM7_Total_Energy_ev	-4760.33
PM7_Electronic_Energy_ev	-44137.43889
PM7_Dipole_Debye	3.78507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	379.89
PM7_COSMO_Volue_cubic_ang	532.56
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.136586894492369
OPENEYE_Name	2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-ethyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)Cl)CC
Canonical_SMILES	CCc1c(=O)[nH]c(nc1Cc1cccc2c1cccc2)SCC(=O)c1ccc(cc1)Cl
InChI	1/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)/f/h28H
InChI_3D	1S/C25H21ClN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
AuxInfo	1/1/N:22,24,1,2,3,4,6,9,5,7,8,10,11,23,25,12,14,15,17,16,13,18,21,19,20,31,26,27,28,29,30/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;;s15s18;s16s22;s21;s18d20;s19s20;d21;d19;s20s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/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;-1.7307,-1.0024,0;.8674,-1.4976,0;-.8653,-.5012,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;6.0869,5.4977,0;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;-1.9813,-.5697,0;-2.1633,-1.253,0;-1.4801,-1.4351,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL108581_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108581_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108581_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108581_t1.sdf