CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105845_s0 (6091)

Formula C₁₉H₂₀ClNO₄S

MW 393.88

InChIKey IFWDICDPMVHTPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.3261

PSA 72.06

MR 103.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.40015

PM7_Total_Energy_ev -4414.29259

PM7_Electronic_Energy_ev -35749.13142

PM7_Dipole_Debye 4.60243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 366.34

PM7_COSMO_Volue_cubic_ang 440.97

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 2.916818056957058

OPENEYE_Name methyl (1~{R},3~{R},4~{S})-1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate

SMILES c1ccc(cc1)S(=O)(=O)N2CCC(C(C2)C(=O)OC)c3ccc(cc3)Cl

Canonical_SMILES COC(=O)[C@H]1CN(CC[C@@H]1c1ccc(cc1)Cl)S(=O)(=O)c1ccccc1

InChI 1/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3

InChI_3D 1S/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m1/s1

AuxInfo 1/0/N:19,1,2,3,6,7,4,5,8,9,14,15,16,10,12,11,17,18,13,26,20,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s13s16s17;;s15s16;d13;;;s13s19;s11s20d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;.8675,4.5181,0;-.8675,4.5181,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;0,4.0104,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;0,2.0104,0;2.1954,1.6096,0;1,3.0104,0;-1,3.0104,0;2.4945,-.0965,0;0,3.0104,0;-3.0564,-3.6496,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;-.2853,-2.3657,0;-2.2789,-.6962,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;

Duplicates CHEMBL105845_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105845_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105845_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105845_s0.sdf

Formula	C₁₉H₂₀ClNO₄S
MW	393.88
InChIKey	IFWDICDPMVHTPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.3261
PSA	72.06
MR	103.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.40015
PM7_Total_Energy_ev	-4414.29259
PM7_Electronic_Energy_ev	-35749.13142
PM7_Dipole_Debye	4.60243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	366.34
PM7_COSMO_Volue_cubic_ang	440.97
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	2.916818056957058
OPENEYE_Name	methyl (1~{R},3~{R},4~{S})-1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate
SMILES	c1ccc(cc1)S(=O)(=O)N2CCC(C(C2)C(=O)OC)c3ccc(cc3)Cl
Canonical_SMILES	COC(=O)[C@H]1CN(CC[C@@H]1c1ccc(cc1)Cl)S(=O)(=O)c1ccccc1
InChI	1/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3
InChI_3D	1S/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m1/s1
AuxInfo	1/0/N:19,1,2,3,6,7,4,5,8,9,14,15,16,10,12,11,17,18,13,26,20,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s13s16s17;;s15s16;d13;;;s13s19;s11s20d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;.8675,4.5181,0;-.8675,4.5181,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;0,4.0104,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;0,2.0104,0;2.1954,1.6096,0;1,3.0104,0;-1,3.0104,0;2.4945,-.0965,0;0,3.0104,0;-3.0564,-3.6496,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;-.2853,-2.3657,0;-2.2789,-.6962,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;
Duplicates	CHEMBL105845_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105845_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105845_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105845_s0.sdf