CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111328 (12327)

Formula C₂₀H₂₃NO₃S

MW 357.47

InChIKey IMLCGZRLENPXMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

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 4.49

logP 4.6894

PSA 81.56

MR 103.091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.03921

PM7_Total_Energy_ev -4016.3609

PM7_Electronic_Energy_ev -32722.93683

PM7_Dipole_Debye 1.37811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 373.23

PM7_COSMO_Volue_cubic_ang 441.89

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 3.0184382408168053

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

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

Canonical_SMILES CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)C)c1ccccc1

InChI 1/C20H23NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12H,5-7H2,1-4H3

InChI_3D 1S/C20H23NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12H,5-7H2,1-4H3

AuxInfo 1/0/N:15,16,17,14,18,19,20,1,2,3,4,5,11,6,9,8,7,10,12,13,21,22,23,24,25/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;s9s15;s16;s17;d10s11;d12;d13;s12s19;s13s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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;4.3301,-.5075,0;0,-1,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-.5,-1,0;.5,-1,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL111328

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111328.sdf

Formula	C₂₀H₂₃NO₃S
MW	357.47
InChIKey	IMLCGZRLENPXMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
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	4.49
logP	4.6894
PSA	81.56
MR	103.091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.03921
PM7_Total_Energy_ev	-4016.3609
PM7_Electronic_Energy_ev	-32722.93683
PM7_Dipole_Debye	1.37811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	373.23
PM7_COSMO_Volue_cubic_ang	441.89
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	3.0184382408168053
OPENEYE_Name	ethyl 4-ethyl-5-ethylsulfanylcarbonyl-6-methyl-2-phenyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)SCC)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)C)c1ccccc1
InChI	1/C20H23NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12H,5-7H2,1-4H3
InChI_3D	1S/C20H23NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12H,5-7H2,1-4H3
AuxInfo	1/0/N:15,16,17,14,18,19,20,1,2,3,4,5,11,6,9,8,7,10,12,13,21,22,23,24,25/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;s11;;;;s9s15;s16;s17;d10s11;d12;d13;s12s19;s13s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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;4.3301,-.5075,0;0,-1,0;-3.4648,-.0063,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;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;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-.5,-1,0;.5,-1,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL111328
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111328.sdf