CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109637_t1 (10363)

Formula C₁₈H₂₂N₂OS

MW 314.44

InChIKey DTCKCBGDRHXTII-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.0939

PSA 71.05

MR 92.9187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.40612

PM7_Total_Energy_ev -3353.06589

PM7_Electronic_Energy_ev -26558.70328

PM7_Dipole_Debye 3.93544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 327.58

PM7_COSMO_Volue_cubic_ang 393.27

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.015587416892391

OPENEYE_Name 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)Cc2c(c(=O)[nH]c(n2)SC3CCCCC3)C

Canonical_SMILES O=c1[nH]c(SC2CCCCC2)nc(c1C)Cc1ccccc1

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/h20H

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;s9s10;d9;s10s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;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;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-5.008,0;-.4327,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;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;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL109637_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t1.sdf

Formula	C₁₈H₂₂N₂OS
MW	314.44
InChIKey	DTCKCBGDRHXTII-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.0939
PSA	71.05
MR	92.9187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.40612
PM7_Total_Energy_ev	-3353.06589
PM7_Electronic_Energy_ev	-26558.70328
PM7_Dipole_Debye	3.93544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	327.58
PM7_COSMO_Volue_cubic_ang	393.27
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.015587416892391
OPENEYE_Name	4-benzyl-2-cyclohexylsulfanyl-5-methyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)Cc2c(c(=O)[nH]c(n2)SC3CCCCC3)C
Canonical_SMILES	O=c1[nH]c(SC2CCCCC2)nc(c1C)Cc1ccccc1
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/h20H
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;s9s10;d9;s10s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;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;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-5.008,0;-.4327,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;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;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL109637_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109637_t1.sdf