CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186906 (2528788)

Formula C₁₈H₂₀ClNO₃S

MW 365.87

InChIKey VKDODXBXNOSBLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.3394

PSA 65.99

MR 98.9688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.33887

PM7_Total_Energy_ev -3996.60103

PM7_Electronic_Energy_ev -31604.91597

PM7_Dipole_Debye 3.56645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 344.34

PM7_COSMO_Volue_cubic_ang 414.18

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.8252504963600265

OPENEYE_Name 4-(4-chlorophenyl)-1-(p-tolylsulfonyl)piperidin-4-ol

SMILES c1cc(ccc1C2(CCN(CC2)S(=O)(=O)c3ccc(cc3)C)O)Cl

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl

InChI 1/C18H20ClNO3S/c1-14-2-8-17(9-3-14)24(22,23)20-12-10-18(21,11-13-20)15-4-6-16(19)7-5-15/h2-9,21H,10-13H2,1H3

InChI_3D 1S/C18H20ClNO3S/c1-14-2-8-17(9-3-14)24(22,23)20-12-10-18(21,11-13-20)15-4-6-16(19)7-5-15/h2-9,21H,10-13H2,1H3

AuxInfo 1/0/N:18,3,4,1,2,7,8,5,6,13,14,15,16,10,9,12,11,17,24,19,22,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;s15s16;;;s17;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s22;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;0,6.0208,0;0,4.0104,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,7.0208,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;-1.1236,-1.3417,0;0,3.0104,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,7.0208,0;.5,7.0208,0;0,7.5208,0;-1.6161,-1.2553,0;

Duplicates CHEMBL5186906

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186906.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186906.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186906.sdf

Formula	C₁₈H₂₀ClNO₃S
MW	365.87
InChIKey	VKDODXBXNOSBLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.3394
PSA	65.99
MR	98.9688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.33887
PM7_Total_Energy_ev	-3996.60103
PM7_Electronic_Energy_ev	-31604.91597
PM7_Dipole_Debye	3.56645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	344.34
PM7_COSMO_Volue_cubic_ang	414.18
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.8252504963600265
OPENEYE_Name	4-(4-chlorophenyl)-1-(p-tolylsulfonyl)piperidin-4-ol
SMILES	c1cc(ccc1C2(CCN(CC2)S(=O)(=O)c3ccc(cc3)C)O)Cl
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
InChI	1/C18H20ClNO3S/c1-14-2-8-17(9-3-14)24(22,23)20-12-10-18(21,11-13-20)15-4-6-16(19)7-5-15/h2-9,21H,10-13H2,1H3
InChI_3D	1S/C18H20ClNO3S/c1-14-2-8-17(9-3-14)24(22,23)20-12-10-18(21,11-13-20)15-4-6-16(19)7-5-15/h2-9,21H,10-13H2,1H3
AuxInfo	1/0/N:18,3,4,1,2,7,8,5,6,13,14,15,16,10,9,12,11,17,24,19,22,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:24.6/rA:44nCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;s15s16;;;s17;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s22;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;0,6.0208,0;0,4.0104,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,7.0208,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;-1.1236,-1.3417,0;0,3.0104,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,7.0208,0;.5,7.0208,0;0,7.5208,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL5186906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186906.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186906.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186906.sdf