CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107606_t0 (8123)

Formula C₂₅H₂₂N₂O₃S

MW 430.52

InChIKey QYZSMKWFGNBBQU-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 5.2182

PSA 97.61

MR 123.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.6281

PM7_Total_Energy_ev -4801.65265

PM7_Electronic_Energy_ev -43780.76114

PM7_Dipole_Debye 5.02879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 385.55

PM7_COSMO_Volue_cubic_ang 520.48

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.6337936105476674

OPENEYE_Name 2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4)OC)O)C

Canonical_SMILES COc1ccc(cc1)C(=O)CSc1nc(O)c(c(n1)Cc1cccc2c1cccc2)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/h29H

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;d19s20;d21;s19;s17s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/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;3.4755,5.0001,0;4.3387,3.4951,0;-2.6079,1.4967,0;4.3475,5.5002,0;5.2106,3.9951,0;-2.613,3.5044,0;-1.7413,3.0029,0;3.4755,4.0001,0;-1.7349,2.0001,0;;5.2195,5.0002,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;6.0898,6.4977,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-1.4976,0;6.0869,5.4977,0;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;3.0428,5.2507,0;4.3365,2.9951,0;-2.6076,.9967,0;4.3474,6.0002,0;5.6422,3.7426,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;5.5898,6.4992,0;6.5898,6.4963,0;6.0913,6.9977,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;

Duplicates CHEMBL107606_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t0.sdf

Formula	C₂₅H₂₂N₂O₃S
MW	430.52
InChIKey	QYZSMKWFGNBBQU-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	5.2182
PSA	97.61
MR	123.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.6281
PM7_Total_Energy_ev	-4801.65265
PM7_Electronic_Energy_ev	-43780.76114
PM7_Dipole_Debye	5.02879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	385.55
PM7_COSMO_Volue_cubic_ang	520.48
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.6337936105476674
OPENEYE_Name	2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4)OC)O)C
Canonical_SMILES	COc1ccc(cc1)C(=O)CSc1nc(O)c(c(n1)Cc1cccc2c1cccc2)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/h29H
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;d19s20;d21;s19;s17s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/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;3.4755,5.0001,0;4.3387,3.4951,0;-2.6079,1.4967,0;4.3475,5.5002,0;5.2106,3.9951,0;-2.613,3.5044,0;-1.7413,3.0029,0;3.4755,4.0001,0;-1.7349,2.0001,0;;5.2195,5.0002,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;6.0898,6.4977,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-1.4976,0;6.0869,5.4977,0;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;3.0428,5.2507,0;4.3365,2.9951,0;-2.6076,.9967,0;4.3474,6.0002,0;5.6422,3.7426,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;5.5898,6.4992,0;6.5898,6.4963,0;6.0913,6.9977,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;
Duplicates	CHEMBL107606_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107606_t0.sdf