CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111058_s0_t0 (11992)

Formula C₁₇H₂₆ClNO₃S

MW 359.91

InChIKey SILSDTWXNBZOGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.8444

PSA 84.19

MR 99.6998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.04116

PM7_Total_Energy_ev -3953.51802

PM7_Electronic_Energy_ev -29823.17056

PM7_Dipole_Debye 7.91721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 400.38

PM7_COSMO_Volue_cubic_ang 446.27

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.3852476204640096

OPENEYE_Name (5~{R})-2-[(~{E})-~{N}-[(~{E})-3-chloroallyloxy]-~{C}-ethyl-carbonimidoyl]-5-[(2~{S})-2-ethylsulfanylpropyl]-3-hydroxy-cyclohex-2-en-1-one

SMILES C1(=C(CC(CC1=O)CC(C)SCC)O)C(=NOCC=CCl)CC

Canonical_SMILES Cl/C=C/CO/N=C(/C1=C(O)C[C@H](CC1=O)C[C@@H](SCC)C)CC

InChI 1/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3

InChI_3D 1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+/t12-,13+/m0/s1

AuxInfo 1/0/N:10,11,12,14,16,4,5,13,15,7,8,17,9,6,2,3,1,23,18,20,19,21,22/rA:49cCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s2;s3;s7s8;;;;s4;s6s10;s9;s11;s12s15;w6;d3;s2;s13s18;s16s17;s5;s4;s5;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5981,-3.5,0;-3.4641,-3,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,-2,0;-4.0661,2.1807,0;-2.4161,4.8783,0;-1.7321,-3,0;.866,-1.5,0;-1.1275,3.3488,0;-3.3014,2.825,0;-1.7718,4.1135,0;-.866,-1.5,0;1.7328,-.0038,0;-1.7328,-.0038,0;-.866,-2.5,0;-2.5366,3.4692,0;-4.3301,-3.5,0;-2.5981,-4,0;-3.4641,-2.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9821,-1.567,0;1.4821,-2.433,0;2.1651,-2.25,0;-4.3883,2.5631,0;-3.744,1.7983,0;-4.4485,1.8585,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.9821,-2.567,0;-1.4821,-3.433,0;1.116,-1.067,0;.616,-1.933,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.9792,2.4426,0;-3.6235,3.2073,0;-1.3894,4.4357,0;-1.7321,-.5038,0;

Duplicates CHEMBL111058_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111058_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111058_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111058_s0_t0.sdf

Formula	C₁₇H₂₆ClNO₃S
MW	359.91
InChIKey	SILSDTWXNBZOGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.8444
PSA	84.19
MR	99.6998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.04116
PM7_Total_Energy_ev	-3953.51802
PM7_Electronic_Energy_ev	-29823.17056
PM7_Dipole_Debye	7.91721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	400.38
PM7_COSMO_Volue_cubic_ang	446.27
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.3852476204640096
OPENEYE_Name	(5~{R})-2-[(~{E})-~{N}-[(~{E})-3-chloroallyloxy]-~{C}-ethyl-carbonimidoyl]-5-[(2~{S})-2-ethylsulfanylpropyl]-3-hydroxy-cyclohex-2-en-1-one
SMILES	C1(=C(CC(CC1=O)CC(C)SCC)O)C(=NOCC=CCl)CC
Canonical_SMILES	Cl/C=C/CO/N=C(/C1=C(O)C[C@H](CC1=O)C[C@@H](SCC)C)CC
InChI	1/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3
InChI_3D	1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+/t12-,13+/m0/s1
AuxInfo	1/0/N:10,11,12,14,16,4,5,13,15,7,8,17,9,6,2,3,1,23,18,20,19,21,22/rA:49cCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s2;s3;s7s8;;;;s4;s6s10;s9;s11;s12s15;w6;d3;s2;s13s18;s16s17;s5;s4;s5;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5981,-3.5,0;-3.4641,-3,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7321,-2,0;-4.0661,2.1807,0;-2.4161,4.8783,0;-1.7321,-3,0;.866,-1.5,0;-1.1275,3.3488,0;-3.3014,2.825,0;-1.7718,4.1135,0;-.866,-1.5,0;1.7328,-.0038,0;-1.7328,-.0038,0;-.866,-2.5,0;-2.5366,3.4692,0;-4.3301,-3.5,0;-2.5981,-4,0;-3.4641,-2.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.9821,-1.567,0;1.4821,-2.433,0;2.1651,-2.25,0;-4.3883,2.5631,0;-3.744,1.7983,0;-4.4485,1.8585,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.9821,-2.567,0;-1.4821,-3.433,0;1.116,-1.067,0;.616,-1.933,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.9792,2.4426,0;-3.6235,3.2073,0;-1.3894,4.4357,0;-1.7321,-.5038,0;
Duplicates	CHEMBL111058_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111058_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111058_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111058_s0_t0.sdf