CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108886_s0_p0 (9507)

Formula C₂₂H₂₆ClNO₂

MW 371.91

InChIKey GCOMVGGFTNTLHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.4892

PSA 29.54

MR 110.15

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.61937

PM7_Total_Energy_ev -4096.71467

PM7_Electronic_Energy_ev -33941.46309

PM7_Dipole_Debye 2.05063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 393.42

PM7_COSMO_Volue_cubic_ang 465.32

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.3960216440248674

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

SMILES c1ccc(cc1)CCCN2CCC(C(C2)C(=O)OC)c3ccc(cc3)Cl

Canonical_SMILES COC(=O)[C@@H]1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3

InChI_3D 1S/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/t20-,21-/m1/s1

AuxInfo 1/0/N:19,1,2,3,21,6,7,20,4,5,8,9,14,22,15,16,11,10,12,17,18,13,26,23,24,25/E:(3,4)(6,7)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s13s16s17;;s11;s20;s21;s15s16s22;d13;s13s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,8.0208,0;.8675,7.5233,0;-.8675,7.5233,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;.8675,6.5181,0;-.8675,6.5181,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;0,6.0104,0;-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;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;0,8.5208,0;1.3001,7.7739,0;-1.3002,7.7739,0;-.2853,-2.3657,0;-2.2789,-.6962,0;1.3012,6.2694,0;-1.3012,6.2694,0;-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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL108886_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p0.sdf

Formula	C₂₂H₂₆ClNO₂
MW	371.91
InChIKey	GCOMVGGFTNTLHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.4892
PSA	29.54
MR	110.15
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.61937
PM7_Total_Energy_ev	-4096.71467
PM7_Electronic_Energy_ev	-33941.46309
PM7_Dipole_Debye	2.05063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	393.42
PM7_COSMO_Volue_cubic_ang	465.32
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.3960216440248674
OPENEYE_Name	methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidine-3-carboxylate
SMILES	c1ccc(cc1)CCCN2CCC(C(C2)C(=O)OC)c3ccc(cc3)Cl
Canonical_SMILES	COC(=O)[C@@H]1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3
InChI_3D	1S/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/t20-,21-/m1/s1
AuxInfo	1/0/N:19,1,2,3,21,6,7,20,4,5,8,9,14,22,15,16,11,10,12,17,18,13,26,23,24,25/E:(3,4)(6,7)(9,10)(11,12)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s13s16s17;;s11;s20;s21;s15s16s22;d13;s13s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,8.0208,0;.8675,7.5233,0;-.8675,7.5233,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;.8675,6.5181,0;-.8675,6.5181,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;0,6.0104,0;-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;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;0,8.5208,0;1.3001,7.7739,0;-1.3002,7.7739,0;-.2853,-2.3657,0;-2.2789,-.6962,0;1.3012,6.2694,0;-1.3012,6.2694,0;-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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL108886_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p0.sdf