CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108801_s0_t0 (9430)

Formula C₂₀H₂₅NO₃S

MW 359.48

InChIKey XRXAVFJTJSFNTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.4198

PSA 84.19

MR 109.088

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.14066

PM7_Total_Energy_ev -4042.4213

PM7_Electronic_Energy_ev -33820.91572

PM7_Dipole_Debye 3.37466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 374.93

PM7_COSMO_Volue_cubic_ang 448.47

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.9003416020671833

OPENEYE_Name ethyl (4~{S},5~{Z})-4-ethyl-5-[ethylsulfanyl(hydroxy)methylene]-6-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate

SMILES c1ccc(cc1)C2=C(C(C(=C(O)SCC)C(=N2)C)CC)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=C(N=C(/C(=C(SCC)/O)/[C@H]1CC)C)c1ccccc1

InChI 1/C20H25NO3S/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/h8-12,15,23H,5-7H2,1-4H3

InChI_3D 1S/C20H25NO3S/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/h8-12,15,23H,5-7H2,1-4H3/b20-16+/t15-/m1/s1

AuxInfo 1/0/N:15,16,17,14,18,19,20,1,2,3,4,5,10,6,13,9,8,7,11,12,21,22,23,24,25/E:(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;s8;w9;s8s9;s10;;;;s13s15;s16;s17;s7d10;d11;s12;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;1.735,2.0001,0;.3569,-1.9837,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;1.1236,-1.3417,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-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;-.321,-.3833,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.5069,-1.0206,0;1.4446,-1.725,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;

Duplicates CHEMBL108801_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t0.sdf

Formula	C₂₀H₂₅NO₃S
MW	359.48
InChIKey	XRXAVFJTJSFNTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.4198
PSA	84.19
MR	109.088
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.14066
PM7_Total_Energy_ev	-4042.4213
PM7_Electronic_Energy_ev	-33820.91572
PM7_Dipole_Debye	3.37466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	374.93
PM7_COSMO_Volue_cubic_ang	448.47
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.9003416020671833
OPENEYE_Name	ethyl (4~{S},5~{Z})-4-ethyl-5-[ethylsulfanyl(hydroxy)methylene]-6-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=C(C(C(=C(O)SCC)C(=N2)C)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=C(N=C(/C(=C(SCC)/O)/[C@H]1CC)C)c1ccccc1
InChI	1/C20H25NO3S/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/h8-12,15,23H,5-7H2,1-4H3
InChI_3D	1S/C20H25NO3S/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/h8-12,15,23H,5-7H2,1-4H3/b20-16+/t15-/m1/s1
AuxInfo	1/0/N:15,16,17,14,18,19,20,1,2,3,4,5,10,6,13,9,8,7,11,12,21,22,23,24,25/E:(9,10)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;s8;w9;s8s9;s10;;;;s13s15;s16;s17;s7d10;d11;s12;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;2.3818,-.3797,0;;1.735,2.0001,0;.3569,-1.9837,0;-3.4619,-2.0063,0;4.1109,-2.3822,0;1.1236,-1.3417,0;-2.5966,-1.505,0;3.2456,-1.881,0;0,2.0104,0;-2.5995,.495,0;3.2485,.119,0;-1.7313,-1.0038,0;2.3803,-1.3797,0;-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;-.321,-.3833,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.3615,-1.9496,0;3.8603,-2.8149,0;4.5436,-2.6328,0;1.5069,-1.0206,0;1.4446,-1.725,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6812,-.1316,0;
Duplicates	CHEMBL108801_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108801_s0_t0.sdf