CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110008_t1 (10795)

Formula C₁₈H₂₂N₂OS

MW 314.44

InChIKey LFWBMNJEBLDFHE-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 -19.21817

PM7_Total_Energy_ev -3353.15312

PM7_Electronic_Energy_ev -26415.64273

PM7_Dipole_Debye 5.36459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 329.5

PM7_COSMO_Volue_cubic_ang 394.49

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 3.1561406838333537

OPENEYE_Name 2-cyclohexylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SC3CCCCC3)C

Canonical_SMILES Cc1cccc(c1)Cc1cc(=O)[nH]c(n1)SC1CCCCC1

InChI 1/C18H22N2OS/c1-13-6-5-7-14(10-13)11-15-12-17(21)20-18(19-15)22-16-8-3-2-4-9-16/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,19,20,21)/f/h20H

InChI_3D 1S/C18H22N2OS/c1-13-6-5-7-14(10-13)11-15-12-17(21)20-18(19-15)22-16-8-3-2-4-9-16/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,19,20,21)

AuxInfo 1/1/N:17,11,12,13,1,2,3,14,15,4,18,5,6,7,8,16,9,10,19,20,21,22/E:(3,4)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13;s14s15;s6;s7s8;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:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;1.7349,-4.0105,0;.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;2.6002,-4.5118,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;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;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL110008_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110008_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110008_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110008_t1.sdf

Formula	C₁₈H₂₂N₂OS
MW	314.44
InChIKey	LFWBMNJEBLDFHE-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	-19.21817
PM7_Total_Energy_ev	-3353.15312
PM7_Electronic_Energy_ev	-26415.64273
PM7_Dipole_Debye	5.36459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	329.5
PM7_COSMO_Volue_cubic_ang	394.49
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	3.1561406838333537
OPENEYE_Name	2-cyclohexylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SC3CCCCC3)C
Canonical_SMILES	Cc1cccc(c1)Cc1cc(=O)[nH]c(n1)SC1CCCCC1
InChI	1/C18H22N2OS/c1-13-6-5-7-14(10-13)11-15-12-17(21)20-18(19-15)22-16-8-3-2-4-9-16/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,19,20,21)/f/h20H
InChI_3D	1S/C18H22N2OS/c1-13-6-5-7-14(10-13)11-15-12-17(21)20-18(19-15)22-16-8-3-2-4-9-16/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,19,20,21)
AuxInfo	1/1/N:17,11,12,13,1,2,3,14,15,4,18,5,6,7,8,16,9,10,19,20,21,22/E:(3,4)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13;s14s15;s6;s7s8;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:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;1.7349,-4.0105,0;.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;2.6002,-4.5118,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;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;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL110008_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110008_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110008_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110008_t1.sdf