CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107819 (8364)

Formula C₂₃H₂₇NO₃S

MW 397.53

InChIKey QZHIEJZCKKMBAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

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 1

XLogP3 0

XLogP 5.39

logP 5.6485

PSA 81.56

MR 115.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.50903

PM7_Total_Energy_ev -4437.9414

PM7_Electronic_Energy_ev -39271.05616

PM7_Dipole_Debye 1.31218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 411.63

PM7_COSMO_Volue_cubic_ang 498.81

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.988604289417865

OPENEYE_Name ethyl 6-cyclobutyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C3CCC3)C(=O)SCC)CC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)C1CCC1)c1ccccc1

InChI 1/C23H27NO3S/c1-4-17-18(22(25)27-5-2)20(15-11-8-7-9-12-15)24-21(16-13-10-14-16)19(17)23(26)28-6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3

InChI_3D 1S/C23H27NO3S/c1-4-17-18(22(25)27-5-2)20(15-11-8-7-9-12-15)24-21(16-13-10-14-16)19(17)23(26)28-6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3

AuxInfo 1/0/N:18,19,20,21,22,23,1,2,3,14,4,5,15,16,6,17,9,7,8,10,11,12,13,24,25,26,27,28/E:(8,9)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;s14;s14;s11s15s16;;;;s9s18;s19;s20;d10s11;d12;d13;s12s22;s13s23;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;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,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.1051,3.3651,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,-2,0;-4.3301,-.5075,0;4.3301,-.5075,0;0,-1,0;-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;2.5388,3.6138,0;1.8563,3.7988,0;.9888,3.3014,0;.8038,2.6189,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;.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;-.5,-1,0;.5,-1,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL107819

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107819.sdf

Formula	C₂₃H₂₇NO₃S
MW	397.53
InChIKey	QZHIEJZCKKMBAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
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	1
XLogP3	0
XLogP	5.39
logP	5.6485
PSA	81.56
MR	115.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.50903
PM7_Total_Energy_ev	-4437.9414
PM7_Electronic_Energy_ev	-39271.05616
PM7_Dipole_Debye	1.31218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	411.63
PM7_COSMO_Volue_cubic_ang	498.81
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.988604289417865
OPENEYE_Name	ethyl 6-cyclobutyl-4-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C3CCC3)C(=O)SCC)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)C1CCC1)c1ccccc1
InChI	1/C23H27NO3S/c1-4-17-18(22(25)27-5-2)20(15-11-8-7-9-12-15)24-21(16-13-10-14-16)19(17)23(26)28-6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3
InChI_3D	1S/C23H27NO3S/c1-4-17-18(22(25)27-5-2)20(15-11-8-7-9-12-15)24-21(16-13-10-14-16)19(17)23(26)28-6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3
AuxInfo	1/0/N:18,19,20,21,22,23,1,2,3,14,4,5,15,16,6,17,9,7,8,10,11,12,13,24,25,26,27,28/E:(8,9)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s6s7;d8;s7;s8;;s14;s14;s11s15s16;;;;s9s18;s19;s20;d10s11;d12;d13;s12s22;s13s23;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;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,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.1051,3.3651,0;1.2376,2.8676,0;2.6025,2.4976,0;1.735,2.0001,0;0,-2,0;-4.3301,-.5075,0;4.3301,-.5075,0;0,-1,0;-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;2.5388,3.6138,0;1.8563,3.7988,0;.9888,3.3014,0;.8038,2.6189,0;2.8512,2.0638,0;3.0362,2.7463,0;1.9837,1.5664,0;.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;-.5,-1,0;.5,-1,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL107819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107819.sdf