CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108089 (8653)

Formula C₂₂H₂₇NO₄S

MW 401.52

InChIKey UPNZQUUBROZDDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 4

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 4.19

logP 4.5699

PSA 90.79

MR 113.79

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.74417

PM7_Total_Energy_ev -4610.82364

PM7_Electronic_Energy_ev -40311.12234

PM7_Dipole_Debye 2.3297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 415.89

PM7_COSMO_Volue_cubic_ang 501.55

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.8970243553008594

OPENEYE_Name ethyl 4-ethyl-5-ethylsulfanylcarbonyl-6-(2-methoxyethyl)-2-phenyl-pyridine-3-carboxylate

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

Canonical_SMILES COCCc1nc(c2ccccc2)c(c(c1C(=O)SCC)CC)C(=O)OCC

InChI 1/C22H27NO4S/c1-5-16-18(22(25)28-7-3)17(13-14-26-4)23-20(15-11-9-8-10-12-15)19(16)21(24)27-6-2/h8-12H,5-7,13-14H2,1-4H3

InChI_3D 1S/C22H27NO4S/c1-5-16-18(22(25)28-7-3)17(13-14-26-4)23-20(15-11-9-8-10-12-15)19(16)21(24)27-6-2/h8-12H,5-7,13-14H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,18,20,22,1,2,3,4,5,19,21,6,9,11,8,7,10,12,13,23,24,25,27,26,28/E:(9,10)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;;s9s14;s11;s15;s19;s16;d10s11;d12;d13;s12s20;s17s21;s13s22;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;s22;s22;/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;0,-2,0;-4.3301,-.5075,0;4.3301,-.5075,0;4.3375,3.4925,0;0,-1,0;1.735,2.0001,0;-3.4648,-.0063,0;2.6025,2.4976,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;3.47,2.995,0;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;.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;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL108089

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108089.sdf

Formula	C₂₂H₂₇NO₄S
MW	401.52
InChIKey	UPNZQUUBROZDDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	4
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	4.19
logP	4.5699
PSA	90.79
MR	113.79
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.74417
PM7_Total_Energy_ev	-4610.82364
PM7_Electronic_Energy_ev	-40311.12234
PM7_Dipole_Debye	2.3297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	415.89
PM7_COSMO_Volue_cubic_ang	501.55
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.8970243553008594
OPENEYE_Name	ethyl 4-ethyl-5-ethylsulfanylcarbonyl-6-(2-methoxyethyl)-2-phenyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)CCOC)C(=O)SCC)CC)C(=O)OCC
Canonical_SMILES	COCCc1nc(c2ccccc2)c(c(c1C(=O)SCC)CC)C(=O)OCC
InChI	1/C22H27NO4S/c1-5-16-18(22(25)28-7-3)17(13-14-26-4)23-20(15-11-9-8-10-12-15)19(16)21(24)27-6-2/h8-12H,5-7,13-14H2,1-4H3
InChI_3D	1S/C22H27NO4S/c1-5-16-18(22(25)28-7-3)17(13-14-26-4)23-20(15-11-9-8-10-12-15)19(16)21(24)27-6-2/h8-12H,5-7,13-14H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,18,20,22,1,2,3,4,5,19,21,6,9,11,8,7,10,12,13,23,24,25,27,26,28/E:(9,10)(11,12)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;;s9s14;s11;s15;s19;s16;d10s11;d12;d13;s12s20;s17s21;s13s22;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;s22;s22;/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;0,-2,0;-4.3301,-.5075,0;4.3301,-.5075,0;4.3375,3.4925,0;0,-1,0;1.735,2.0001,0;-3.4648,-.0063,0;2.6025,2.4976,0;3.4648,-.0063,0;0,2.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;3.47,2.995,0;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;.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;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;2.3538,2.9313,0;2.8512,2.0638,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL108089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108089.sdf