CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111423 (12439)

Formula C₂₁H₂₅NO₃S

MW 371.49

InChIKey COIYLGMUGWDDPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.0795

PSA 81.56

MR 107.898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.3892

PM7_Total_Energy_ev -4166.31036

PM7_Electronic_Energy_ev -35069.45955

PM7_Dipole_Debye 1.46635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 390.24

PM7_COSMO_Volue_cubic_ang 465.36

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 3.013181230913789

OPENEYE_Name ethyl 5-ethylsulfanylcarbonyl-6-methyl-2-phenyl-4-propyl-pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)SCC)CCC)C(=O)OCC

Canonical_SMILES CCCc1c(C(=O)SCC)c(C)nc(c1C(=O)OCC)c1ccccc1

InChI 1/C21H25NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13H,5-7,11H2,1-4H3

InChI_3D 1S/C21H25NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13H,5-7,11H2,1-4H3

AuxInfo 1/0/N:15,16,17,14,19,20,21,1,2,3,18,4,5,11,6,9,8,7,10,12,13,22,23,24,25,26/E:(9,10)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;s9;s15s18;s16;s17;d10s11;d12;d13;s12s20;s13s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;2.3856,2.3732,0;1,-2,0;-4.3301,-.5075,0;4.9791,-.8835,0;0,-1,0;0,-2,0;-3.4648,-.0063,0;4.1138,-.3822,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-2.5995,.495,0;3.2485,.119,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.8632,-.8149,0;4.3645,.0504,0;

Duplicates CHEMBL111423

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111423.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111423.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111423.sdf

Formula	C₂₁H₂₅NO₃S
MW	371.49
InChIKey	COIYLGMUGWDDPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.0795
PSA	81.56
MR	107.898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.3892
PM7_Total_Energy_ev	-4166.31036
PM7_Electronic_Energy_ev	-35069.45955
PM7_Dipole_Debye	1.46635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	390.24
PM7_COSMO_Volue_cubic_ang	465.36
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	3.013181230913789
OPENEYE_Name	ethyl 5-ethylsulfanylcarbonyl-6-methyl-2-phenyl-4-propyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)SCC)CCC)C(=O)OCC
Canonical_SMILES	CCCc1c(C(=O)SCC)c(C)nc(c1C(=O)OCC)c1ccccc1
InChI	1/C21H25NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13H,5-7,11H2,1-4H3
InChI_3D	1S/C21H25NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13H,5-7,11H2,1-4H3
AuxInfo	1/0/N:15,16,17,14,19,20,21,1,2,3,18,4,5,11,6,9,8,7,10,12,13,22,23,24,25,26/E:(9,10)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;s9;s15s18;s16;s17;d10s11;d12;d13;s12s20;s13s21;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;2.3856,2.3732,0;1,-2,0;-4.3301,-.5075,0;4.9791,-.8835,0;0,-1,0;0,-2,0;-3.4648,-.0063,0;4.1138,-.3822,0;0,2.0104,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-2.5995,.495,0;3.2485,.119,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;.5,-1,0;-.5,-1,0;-.5,-2,0;0,-2.5,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.8632,-.8149,0;4.3645,.0504,0;
Duplicates	CHEMBL111423
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111423.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111423.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111423.sdf