CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109637_t0 (10362)

Formula C₁₈H₂₂N₂OS

MW 314.44

InChIKey DTCKCBGDRHXTII-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.5062

PSA 71.31

MR 92.116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.12065

PM7_Total_Energy_ev -3352.89301

PM7_Electronic_Energy_ev -26368.22263

PM7_Dipole_Debye 2.6745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 328.26

PM7_COSMO_Volue_cubic_ang 395.57

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.6801854878806712

OPENEYE_Name 6-benzyl-2-cyclohexylsulfanyl-5-methyl-pyrimidin-4-ol

SMILES c1ccc(cc1)Cc2c(c(nc(n2)SC3CCCCC3)O)C

Canonical_SMILES Cc1c(O)nc(nc1Cc1ccccc1)SC1CCCCC1

InChI 1/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)/f/h21H

InChI_3D 1S/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)

AuxInfo 1/1/N:17,1,11,2,3,12,13,4,5,14,15,18,7,6,16,8,9,10,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s14s15;s7;s6s8;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:-3.4789,3.0003,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;2.6073,3.2526,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.9126,3.249,0;-2.6179,4.0053,0;-3.9116,1.7496,0;-1.3122,3.2577,0;-2.607,1.0001,0;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.8385,3.9546,0;1.955,4.586,0;2.1143,3.1691,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;

Duplicates CHEMBL109637_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t0.sdf

Formula	C₁₈H₂₂N₂OS
MW	314.44
InChIKey	DTCKCBGDRHXTII-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.5062
PSA	71.31
MR	92.116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.12065
PM7_Total_Energy_ev	-3352.89301
PM7_Electronic_Energy_ev	-26368.22263
PM7_Dipole_Debye	2.6745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	328.26
PM7_COSMO_Volue_cubic_ang	395.57
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.6801854878806712
OPENEYE_Name	6-benzyl-2-cyclohexylsulfanyl-5-methyl-pyrimidin-4-ol
SMILES	c1ccc(cc1)Cc2c(c(nc(n2)SC3CCCCC3)O)C
Canonical_SMILES	Cc1c(O)nc(nc1Cc1ccccc1)SC1CCCCC1
InChI	1/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)/f/h21H
InChI_3D	1S/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
AuxInfo	1/1/N:17,1,11,2,3,12,13,4,5,14,15,18,7,6,16,8,9,10,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s11;s11;s12;s13;s14s15;s7;s6s8;s8d10;d9s10;s9;s10s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s21;/rC:-3.4789,3.0003,0;-2.6157,3.5053,0;-3.4789,2.0002,0;-1.7438,3.0052,0;-2.6069,1.5001,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;2.6073,3.2526,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.9126,3.249,0;-2.6179,4.0053,0;-3.9116,1.7496,0;-1.3122,3.2577,0;-2.607,1.0001,0;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.8385,3.9546,0;1.955,4.586,0;2.1143,3.1691,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;
Duplicates	CHEMBL109637_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t0.sdf