CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108705 (9326)

Formula C₂₃H₂₈ClNO₃S

MW 433.99

InChIKey RPTCJTNYKDJGHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

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 6.45

logP 6.377

PSA 81.56

MR 122.522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.43477

PM7_Total_Energy_ev -4719.69398

PM7_Electronic_Energy_ev -41602.81529

PM7_Dipole_Debye 3.0588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 446.77

PM7_COSMO_Volue_cubic_ang 533.28

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.1949099142040036

OPENEYE_Name propyl 2-(3-chlorophenyl)-4,6-diethyl-5-propylsulfanylcarbonyl-pyridine-3-carboxylate

SMILES c1cc(cc(c1)Cl)c2c(c(c(c(n2)CC)C(=O)SCCC)CC)C(=O)OCCC

Canonical_SMILES CCCOC(=O)c1c(nc(c(c1CC)C(=O)SCCC)CC)c1cccc(c1)Cl

InChI 1/C23H28ClNO3S/c1-5-12-28-22(26)20-17(7-3)19(23(27)29-13-6-2)18(8-4)25-21(20)15-10-9-11-16(24)14-15/h9-11,14H,5-8,12-13H2,1-4H3

InChI_3D 1S/C23H28ClNO3S/c1-5-12-28-22(26)20-17(7-3)19(23(27)29-13-6-2)18(8-4)25-21(20)15-10-9-11-16(24)14-15/h9-11,14H,5-8,12-13H2,1-4H3

AuxInfo 1/0/N:16,17,14,15,20,21,18,19,1,2,3,22,23,4,5,9,8,11,7,6,10,12,13,29,24,25,26,27,28/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6s7;d3s4;s5s6;d7;s6;s7;;;;;s8s14;s11s15;s16;s17;s20;s21;d10s11;d12;d13;s12s22;s13s23;s9;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.1206,2.3656,0;-3.2509,1.8719,0;-4.125,3.3708,0;-2.39,3.3784,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-3.2598,3.8823,0;-.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;5.1954,-1.0088,0;0,-1,0;1.735,2.0001,0;-4.3301,-.5075,0;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;-3.2642,4.8823,0;-4.5521,2.1131,0;-3.2487,1.3719,0;-4.5599,3.6176,0;-1.9574,3.629,0;.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;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.0795,-.9402,0;-4.5808,-.0749,0;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 CHEMBL108705

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108705.sdf

Formula	C₂₃H₂₈ClNO₃S
MW	433.99
InChIKey	RPTCJTNYKDJGHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
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	6.45
logP	6.377
PSA	81.56
MR	122.522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.43477
PM7_Total_Energy_ev	-4719.69398
PM7_Electronic_Energy_ev	-41602.81529
PM7_Dipole_Debye	3.0588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	446.77
PM7_COSMO_Volue_cubic_ang	533.28
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.1949099142040036
OPENEYE_Name	propyl 2-(3-chlorophenyl)-4,6-diethyl-5-propylsulfanylcarbonyl-pyridine-3-carboxylate
SMILES	c1cc(cc(c1)Cl)c2c(c(c(c(n2)CC)C(=O)SCCC)CC)C(=O)OCCC
Canonical_SMILES	CCCOC(=O)c1c(nc(c(c1CC)C(=O)SCCC)CC)c1cccc(c1)Cl
InChI	1/C23H28ClNO3S/c1-5-12-28-22(26)20-17(7-3)19(23(27)29-13-6-2)18(8-4)25-21(20)15-10-9-11-16(24)14-15/h9-11,14H,5-8,12-13H2,1-4H3
InChI_3D	1S/C23H28ClNO3S/c1-5-12-28-22(26)20-17(7-3)19(23(27)29-13-6-2)18(8-4)25-21(20)15-10-9-11-16(24)14-15/h9-11,14H,5-8,12-13H2,1-4H3
AuxInfo	1/0/N:16,17,14,15,20,21,18,19,1,2,3,22,23,4,5,9,8,11,7,6,10,12,13,29,24,25,26,27,28/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6s7;d3s4;s5s6;d7;s6;s7;;;;;s8s14;s11s15;s16;s17;s20;s21;d10s11;d12;d13;s12s22;s13s23;s9;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.1206,2.3656,0;-3.2509,1.8719,0;-4.125,3.3708,0;-2.39,3.3784,0;-2.3856,2.3732,0;-.8675,.4975,0;.8675,.4975,0;;-3.2598,3.8823,0;-.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;5.1954,-1.0088,0;0,-1,0;1.735,2.0001,0;-4.3301,-.5075,0;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;-3.2642,4.8823,0;-4.5521,2.1131,0;-3.2487,1.3719,0;-4.5599,3.6176,0;-1.9574,3.629,0;.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;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;-.5,-1,0;.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.0795,-.9402,0;-4.5808,-.0749,0;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	CHEMBL108705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108705.sdf