CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109195 (9857)

Formula C₂₁H₂₄ClNO₃S

MW 405.94

InChIKey ROBHRARVOIEADW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

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 5.46

logP 5.5968

PSA 81.56

MR 112.908

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.26068

PM7_Total_Energy_ev -4419.77649

PM7_Electronic_Energy_ev -37368.60425

PM7_Dipole_Debye 3.04151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 406.72

PM7_COSMO_Volue_cubic_ang 488.96

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.1976682164997614

OPENEYE_Name ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonyl-pyridine-3-carboxylate

SMILES c1cc(cc(c1)Cl)c2c(c(c(c(n2)CC)C(=O)SCC)CC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)CC)c1cccc(c1)Cl

InChI 1/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3

InChI_3D 1S/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,18,19,20,21,1,2,3,4,5,9,8,11,7,6,10,12,13,27,22,23,24,25,26/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6s7;d3s4;s5s6;d7;s6;s7;;;;;s8s14;s11s15;s16;s17;d10s11;d12;d13;s12s20;s13s21;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;/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;-4.3301,-.5075,0;4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-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;-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;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates CHEMBL109195

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109195.sdf

Formula	C₂₁H₂₄ClNO₃S
MW	405.94
InChIKey	ROBHRARVOIEADW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
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	5.46
logP	5.5968
PSA	81.56
MR	112.908
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.26068
PM7_Total_Energy_ev	-4419.77649
PM7_Electronic_Energy_ev	-37368.60425
PM7_Dipole_Debye	3.04151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	406.72
PM7_COSMO_Volue_cubic_ang	488.96
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.1976682164997614
OPENEYE_Name	ethyl 2-(3-chlorophenyl)-4,6-diethyl-5-ethylsulfanylcarbonyl-pyridine-3-carboxylate
SMILES	c1cc(cc(c1)Cl)c2c(c(c(c(n2)CC)C(=O)SCC)CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1CC)C(=O)SCC)CC)c1cccc(c1)Cl
InChI	1/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3
InChI_3D	1S/C21H24ClNO3S/c1-5-15-17(21(25)27-8-4)16(6-2)23-19(18(15)20(24)26-7-3)13-10-9-11-14(22)12-13/h9-12H,5-8H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,18,19,20,21,1,2,3,4,5,9,8,11,7,6,10,12,13,27,22,23,24,25,26/rA:51nCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6s7;d3s4;s5s6;d7;s6;s7;;;;;s8s14;s11s15;s16;s17;d10s11;d12;d13;s12s20;s13s21;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;/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;-4.3301,-.5075,0;4.3301,-.5075,0;0,-1,0;1.735,2.0001,0;-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;-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;1.4863,2.4339,0;1.9837,1.5664,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	CHEMBL109195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109195.sdf