CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109081_s0_t0 (9734)

Formula C₂₁H₂₇NO₄S

MW 389.51

InChIKey UPBZNJWOOZUKLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.0463

PSA 93.42

MR 114.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.15077

PM7_Total_Energy_ev -4487.04916

PM7_Electronic_Energy_ev -37902.45223

PM7_Dipole_Debye 4.67057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 406.58

PM7_COSMO_Volue_cubic_ang 484.55

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.790041485275288

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

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

Canonical_SMILES COCCS/C(=C/1C(=NC(=C([C@@H]1CC)C(=O)OCC)c1ccccc1)C)/O

InChI 1/C21H27NO4S/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/h7-11,16,24H,5-6,12-13H2,1-4H3

InChI_3D 1S/C21H27NO4S/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/h7-11,16,24H,5-6,12-13H2,1-4H3/b21-17+/t16-/m1/s1

AuxInfo 1/0/N:15,16,14,17,18,19,1,2,3,4,5,20,21,10,6,13,9,8,7,11,12,22,23,24,26,25,27/E:(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;s8;w9;s8s9;s10;;;;s13s15;s16;;s20;s7d10;d11;s12;s11s19;s17s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;-4.3301,-.5075,0;5.8415,-3.3847,0;1.1236,-1.3417,0;-3.4648,-.0063,0;4.1109,-2.3822,0;3.2456,-1.881,0;0,2.0104,0;-1.7313,-1.0038,0;3.2485,.119,0;-2.5995,.495,0;4.9762,-2.8835,0;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;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;5.5909,-3.8174,0;6.0921,-2.9521,0;6.2742,-3.6353,0;1.5069,-1.0206,0;1.4446,-1.725,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.8603,-2.8149,0;4.3615,-1.9496,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6812,-.1316,0;

Duplicates CHEMBL109081_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t0.sdf

Formula	C₂₁H₂₇NO₄S
MW	389.51
InChIKey	UPBZNJWOOZUKLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.0463
PSA	93.42
MR	114.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.15077
PM7_Total_Energy_ev	-4487.04916
PM7_Electronic_Energy_ev	-37902.45223
PM7_Dipole_Debye	4.67057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	406.58
PM7_COSMO_Volue_cubic_ang	484.55
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.790041485275288
OPENEYE_Name	ethyl (4~{S},5~{Z})-4-ethyl-5-[hydroxy(2-methoxyethylsulfanyl)methylene]-6-methyl-2-phenyl-4~{H}-pyridine-3-carboxylate
SMILES	c1ccc(cc1)C2=C(C(C(=C(O)SCCOC)C(=N2)C)CC)C(=O)OCC
Canonical_SMILES	COCCS/C(=C/1C(=NC(=C([C@@H]1CC)C(=O)OCC)c1ccccc1)C)/O
InChI	1/C21H27NO4S/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/h7-11,16,24H,5-6,12-13H2,1-4H3
InChI_3D	1S/C21H27NO4S/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/h7-11,16,24H,5-6,12-13H2,1-4H3/b21-17+/t16-/m1/s1
AuxInfo	1/0/N:15,16,14,17,18,19,1,2,3,4,5,20,21,10,6,13,9,8,7,11,12,22,23,24,26,25,27/E:(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;s8;w9;s8s9;s10;;;;s13s15;s16;;s20;s7d10;d11;s12;s11s19;s17s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;-4.3301,-.5075,0;5.8415,-3.3847,0;1.1236,-1.3417,0;-3.4648,-.0063,0;4.1109,-2.3822,0;3.2456,-1.881,0;0,2.0104,0;-1.7313,-1.0038,0;3.2485,.119,0;-2.5995,.495,0;4.9762,-2.8835,0;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;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;5.5909,-3.8174,0;6.0921,-2.9521,0;6.2742,-3.6353,0;1.5069,-1.0206,0;1.4446,-1.725,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.8603,-2.8149,0;4.3615,-1.9496,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6812,-.1316,0;
Duplicates	CHEMBL109081_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109081_s0_t0.sdf