CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108465_s0_p0 (9059)

Formula C₂₀H₂₂ClNO₃

MW 359.85

InChIKey HADDGTXUFMJHIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

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 3.28

logP 3.7622

PSA 49.77

MR 102.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.17173

PM7_Total_Energy_ev -4092.1884

PM7_Electronic_Energy_ev -32371.23971

PM7_Dipole_Debye 3.4365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 366.68

PM7_COSMO_Volue_cubic_ang 431.7

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.4225244952663396

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

SMILES c1cc(ccc1C2CCN(CC2C(=O)OC)Cc3ccc(cc3)O)Cl

Canonical_SMILES COC(=O)[C@@H]1CN(CC[C@@H]1c1ccc(cc1)Cl)Cc1ccc(cc1)O

InChI 1/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3

InChI_3D 1S/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/t18-,19-/m1/s1

AuxInfo 1/0/N:19,3,4,1,2,7,8,5,6,14,15,20,16,10,9,12,11,17,18,13,25,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;;s9s14;s13s16s17;;s10;s15s16s20;d13;s11;s13s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s23;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;-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;0,3.0104,0;0,2.0104,0;2.1954,1.6096,0;0,7.0208,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;-.433,7.2708,0;

Duplicates CHEMBL108465_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p0.sdf

Formula	C₂₀H₂₂ClNO₃
MW	359.85
InChIKey	HADDGTXUFMJHIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
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	3.28
logP	3.7622
PSA	49.77
MR	102.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.17173
PM7_Total_Energy_ev	-4092.1884
PM7_Electronic_Energy_ev	-32371.23971
PM7_Dipole_Debye	3.4365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	366.68
PM7_COSMO_Volue_cubic_ang	431.7
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.4225244952663396
OPENEYE_Name	methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
SMILES	c1cc(ccc1C2CCN(CC2C(=O)OC)Cc3ccc(cc3)O)Cl
Canonical_SMILES	COC(=O)[C@@H]1CN(CC[C@@H]1c1ccc(cc1)Cl)Cc1ccc(cc1)O
InChI	1/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3
InChI_3D	1S/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/t18-,19-/m1/s1
AuxInfo	1/0/N:19,3,4,1,2,7,8,5,6,14,15,20,16,10,9,12,11,17,18,13,25,21,23,22,24/E:(2,3)(4,5)(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s14;;s9s14;s13s16s17;;s10;s15s16s20;d13;s11;s13s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s23;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;-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;0,3.0104,0;0,2.0104,0;2.1954,1.6096,0;0,7.0208,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;-.433,7.2708,0;
Duplicates	CHEMBL108465_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108465_s0_p0.sdf