CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108879 (9500)

Formula C₂₂H₂₇NO₃S

MW 385.52

InChIKey MDBHMQJYNJPYMM-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 4

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 1

XLogP3 0

XLogP 5.34

logP 5.3335

PSA 81.56

MR 112.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.08943

PM7_Total_Energy_ev -4316.2044

PM7_Electronic_Energy_ev -37081.98307

PM7_Dipole_Debye 1.24046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 409.97

PM7_COSMO_Volue_cubic_ang 488.36

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.990639306256603

OPENEYE_Name ethyl 4,6-diethyl-2-phenyl-5-propylsulfanylcarbonyl-pyridine-3-carboxylate

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

Canonical_SMILES CCCSC(=O)c1c(CC)nc(c(c1CC)C(=O)OCC)c1ccccc1

InChI 1/C22H27NO3S/c1-5-14-27-22(25)18-16(6-2)19(21(24)26-8-4)20(23-17(18)7-3)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3

InChI_3D 1S/C22H27NO3S/c1-5-14-27-22(25)18-16(6-2)19(21(24)26-8-4)20(23-17(18)7-3)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3

AuxInfo 1/0/N:16,14,15,17,20,18,19,21,1,2,3,4,5,22,6,9,11,8,7,10,12,13,23,24,25,26,27/E:(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;;s9s14;s11s15;s16;s17;s20;d10s11;d12;d13;s12s21;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;2.6025,2.4976,0;5.1954,-1.0088,0;-4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;4.3301,-.5075,0;-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;.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;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-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;4.0795,-.9402,0;4.5808,-.0749,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL108879

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108879.sdf

Formula	C₂₂H₂₇NO₃S
MW	385.52
InChIKey	MDBHMQJYNJPYMM-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	4
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	1
XLogP3	0
XLogP	5.34
logP	5.3335
PSA	81.56
MR	112.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.08943
PM7_Total_Energy_ev	-4316.2044
PM7_Electronic_Energy_ev	-37081.98307
PM7_Dipole_Debye	1.24046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	409.97
PM7_COSMO_Volue_cubic_ang	488.36
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.990639306256603
OPENEYE_Name	ethyl 4,6-diethyl-2-phenyl-5-propylsulfanylcarbonyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)CC)C(=O)SCCC)CC)C(=O)OCC
Canonical_SMILES	CCCSC(=O)c1c(CC)nc(c(c1CC)C(=O)OCC)c1ccccc1
InChI	1/C22H27NO3S/c1-5-14-27-22(25)18-16(6-2)19(21(24)26-8-4)20(23-17(18)7-3)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3
InChI_3D	1S/C22H27NO3S/c1-5-14-27-22(25)18-16(6-2)19(21(24)26-8-4)20(23-17(18)7-3)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3
AuxInfo	1/0/N:16,14,15,17,20,18,19,21,1,2,3,4,5,22,6,9,11,8,7,10,12,13,23,24,25,26,27/E:(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;;;;s9s14;s11s15;s16;s17;s20;d10s11;d12;d13;s12s21;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;2.6025,2.4976,0;5.1954,-1.0088,0;-4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;4.3301,-.5075,0;-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;.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;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-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;4.0795,-.9402,0;4.5808,-.0749,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL108879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108879.sdf