CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108800 (9429)

Formula C₂₁H₂₅NO₄S

MW 387.49

InChIKey WFKAMBVDDPXGTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.3159

PSA 90.79

MR 108.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.98887

PM7_Total_Energy_ev -4460.94524

PM7_Electronic_Energy_ev -36825.58576

PM7_Dipole_Debye 2.10359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 405.24

PM7_COSMO_Volue_cubic_ang 480.78

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.9610725958702067

OPENEYE_Name ethyl 4-ethyl-5-(2-methoxyethylsulfanylcarbonyl)-6-methyl-2-phenyl-pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)SCCOC)CC)C(=O)OCC

Canonical_SMILES COCCSC(=O)c1c(C)nc(c(c1CC)C(=O)OCC)c1ccccc1

InChI 1/C21H25NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11H,5-6,12-13H2,1-4H3

InChI_3D 1S/C21H25NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11H,5-6,12-13H2,1-4H3

AuxInfo 1/0/N:15,16,14,17,18,19,1,2,3,4,5,20,21,11,6,9,8,7,10,12,13,22,23,24,26,25,27/E:(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;s9s15;s16;;s20;d10s11;d12;d13;s12s19;s17s20;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;1.7328,-.0038,0;2.3856,2.3732,0;0,-2,0;-4.3301,-.5075,0;6.0607,-1.51,0;0,-1,0;-3.4648,-.0063,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;5.1954,-1.0088,0;2.5995,.495,0;-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;.5,-2,0;-.5,-2,0;0,-2.5,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;6.3114,-1.0774,0;5.8101,-1.9427,0;6.4934,-1.7607,0;-.5,-1,0;.5,-1,0;-3.2142,-.4389,0;-3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL108800

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108800.sdf

Formula	C₂₁H₂₅NO₄S
MW	387.49
InChIKey	WFKAMBVDDPXGTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.3159
PSA	90.79
MR	108.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.98887
PM7_Total_Energy_ev	-4460.94524
PM7_Electronic_Energy_ev	-36825.58576
PM7_Dipole_Debye	2.10359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	405.24
PM7_COSMO_Volue_cubic_ang	480.78
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.9610725958702067
OPENEYE_Name	ethyl 4-ethyl-5-(2-methoxyethylsulfanylcarbonyl)-6-methyl-2-phenyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)SCCOC)CC)C(=O)OCC
Canonical_SMILES	COCCSC(=O)c1c(C)nc(c(c1CC)C(=O)OCC)c1ccccc1
InChI	1/C21H25NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11H,5-6,12-13H2,1-4H3
InChI_3D	1S/C21H25NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11H,5-6,12-13H2,1-4H3
AuxInfo	1/0/N:15,16,14,17,18,19,1,2,3,4,5,20,21,11,6,9,8,7,10,12,13,22,23,24,26,25,27/E:(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;s9s15;s16;;s20;d10s11;d12;d13;s12s19;s17s20;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;1.7328,-.0038,0;2.3856,2.3732,0;0,-2,0;-4.3301,-.5075,0;6.0607,-1.51,0;0,-1,0;-3.4648,-.0063,0;4.3301,-.5075,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;5.1954,-1.0088,0;2.5995,.495,0;-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;.5,-2,0;-.5,-2,0;0,-2.5,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;6.3114,-1.0774,0;5.8101,-1.9427,0;6.4934,-1.7607,0;-.5,-1,0;.5,-1,0;-3.2142,-.4389,0;-3.7155,.4264,0;4.5808,-.0749,0;4.0795,-.9402,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL108800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108800.sdf