CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107606_t1 (8124)

Formula C₂₅H₂₂N₂O₃S

MW 430.52

InChIKey QYZSMKWFGNBBQU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.72

logP 4.8059

PSA 97.35

MR 124.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.13044

PM7_Total_Energy_ev -4801.79123

PM7_Electronic_Energy_ev -44152.1325

PM7_Dipole_Debye 6.81736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 380.87

PM7_COSMO_Volue_cubic_ang 521.39

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 2.955939121228163

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

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

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

InChI 1/C25H22N2O3S/c1-16-22(14-19-8-5-7-17-6-3-4-9-21(17)19)26-25(27-24(16)29)31-15-23(28)18-10-12-20(30-2)13-11-18/h3-13H,14-15H2,1-2H3,(H,26,27,29)/f/h27H

InChI_3D 1S/C25H22N2O3S/c1-16-22(14-19-8-5-7-17-6-3-4-9-21(17)19)26-25(27-24(16)29)31-15-23(28)18-10-12-20(30-2)13-11-18/h3-13H,14-15H2,1-2H3,(H,26,27,29)

AuxInfo 1/1/N:22,23,1,2,3,4,6,9,5,7,8,10,11,24,25,16,12,14,15,17,13,18,21,19,20,26,27,28,29,30,31/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;s16;;s15s18;s21;s18d20;s19s20;d21;d19;s17s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;3.4755,5.0001,0;4.3387,3.4951,0;1.7383,-3.0044,0;4.3475,5.5002,0;5.2106,3.9951,0;-.0007,-4.0077,0;.0006,-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;-.8653,-.5012,0;6.0898,6.4977,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;6.0869,5.4977,0;2.6023,1.5026,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;3.0428,5.2507,0;4.3365,2.9951,0;2.172,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;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;.8674,2.0126,0;

Duplicates CHEMBL107606_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t1.sdf

Formula	C₂₅H₂₂N₂O₃S
MW	430.52
InChIKey	QYZSMKWFGNBBQU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.72
logP	4.8059
PSA	97.35
MR	124.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.13044
PM7_Total_Energy_ev	-4801.79123
PM7_Electronic_Energy_ev	-44152.1325
PM7_Dipole_Debye	6.81736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	380.87
PM7_COSMO_Volue_cubic_ang	521.39
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	2.955939121228163
OPENEYE_Name	2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-5-methyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)C
InChI	1/C25H22N2O3S/c1-16-22(14-19-8-5-7-17-6-3-4-9-21(17)19)26-25(27-24(16)29)31-15-23(28)18-10-12-20(30-2)13-11-18/h3-13H,14-15H2,1-2H3,(H,26,27,29)/f/h27H
InChI_3D	1S/C25H22N2O3S/c1-16-22(14-19-8-5-7-17-6-3-4-9-21(17)19)26-25(27-24(16)29)31-15-23(28)18-10-12-20(30-2)13-11-18/h3-13H,14-15H2,1-2H3,(H,26,27,29)
AuxInfo	1/1/N:22,23,1,2,3,4,6,9,5,7,8,10,11,24,25,16,12,14,15,17,13,18,21,19,20,26,27,28,29,30,31/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;s16;;s15s18;s21;s18d20;s19s20;d21;d19;s17s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;3.4755,5.0001,0;4.3387,3.4951,0;1.7383,-3.0044,0;4.3475,5.5002,0;5.2106,3.9951,0;-.0007,-4.0077,0;.0006,-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;-.8653,-.5012,0;6.0898,6.4977,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;6.0869,5.4977,0;2.6023,1.5026,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;3.0428,5.2507,0;4.3365,2.9951,0;2.172,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;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;.8674,2.0126,0;
Duplicates	CHEMBL107606_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t1.sdf