CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109091 (9743)

Formula C₂₀H₂₉NO₃S

MW 363.51

InChIKey GPULGBDNHJVEJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

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 4.68

logP 4.934

PSA 81.56

MR 104.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.40326

PM7_Total_Energy_ev -4098.18477

PM7_Electronic_Energy_ev -35448.47924

PM7_Dipole_Debye 1.53987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 386.09

PM7_COSMO_Volue_cubic_ang 463.14

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.7709008501838235

OPENEYE_Name ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-pyridine-3-carboxylate

SMILES c1(c(c(c(nc1C2CCCC2)CC)C(=O)SCC)CC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)CC)C1CCCC1

InChI 1/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3

InChI_3D 1S/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,8,9,10,11,12,3,5,2,1,4,6,7,21,22,23,24,25/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s1;s2;;s8;s8;s9;s4s10s11;;;;;s3s13;s5s14;s15;s16;d4s5;d6;d7;s6s19;s7s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.3901,3.9908,0;-3.3423,3.6801,0;-1.7986,3.1828,0;-3.3391,2.6756,0;-2.3856,2.3732,0;0,-2,0;2.6025,2.4976,0;-4.3301,-.5075,0;4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-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;-2.5944,4.4472,0;-1.9578,4.2421,0;-3.8394,3.6266,0;-3.4472,4.169,0;-1.4279,3.5184,0;-1.4264,2.8489,0;-3.4402,2.186,0;-3.8365,2.7257,0;-2.5867,1.9154,0;.5,-2,0;-.5,-2,0;0,-2.5,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL109091

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109091.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109091.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109091.sdf

Formula	C₂₀H₂₉NO₃S
MW	363.51
InChIKey	GPULGBDNHJVEJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
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	4.68
logP	4.934
PSA	81.56
MR	104.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.40326
PM7_Total_Energy_ev	-4098.18477
PM7_Electronic_Energy_ev	-35448.47924
PM7_Dipole_Debye	1.53987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	386.09
PM7_COSMO_Volue_cubic_ang	463.14
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.7709008501838235
OPENEYE_Name	ethyl 2-cyclopentyl-4,6-diethyl-5-ethylsulfanylcarbonyl-pyridine-3-carboxylate
SMILES	c1(c(c(c(nc1C2CCCC2)CC)C(=O)SCC)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)CC)C1CCCC1
InChI	1/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3
InChI_3D	1S/C20H29NO3S/c1-5-14-16(20(23)25-8-4)15(6-2)21-18(13-11-9-10-12-13)17(14)19(22)24-7-3/h13H,5-12H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,8,9,10,11,12,3,5,2,1,4,6,7,21,22,23,24,25/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s1;s2;;s8;s8;s9;s4s10s11;;;;;s3s13;s5s14;s15;s16;d4s5;d6;d7;s6s19;s7s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.3901,3.9908,0;-3.3423,3.6801,0;-1.7986,3.1828,0;-3.3391,2.6756,0;-2.3856,2.3732,0;0,-2,0;2.6025,2.4976,0;-4.3301,-.5075,0;4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-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;-2.5944,4.4472,0;-1.9578,4.2421,0;-3.8394,3.6266,0;-3.4472,4.169,0;-1.4279,3.5184,0;-1.4264,2.8489,0;-3.4402,2.186,0;-3.8365,2.7257,0;-2.5867,1.9154,0;.5,-2,0;-.5,-2,0;0,-2.5,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-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;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL109091
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109091.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109091.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109091.sdf