CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106025_s0_p0 (6313)

Formula C₁₆H₂₂ClNO₂

MW 295.81

InChIKey XDNGUBQTNKDISV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

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 3.4

logP 3.2648

PSA 29.54

MR 85.663

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.85819

PM7_Total_Energy_ev -3306.15583

PM7_Electronic_Energy_ev -24740.06132

PM7_Dipole_Debye 3.6757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 317.55

PM7_COSMO_Volue_cubic_ang 368.49

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.29737948825003

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

SMILES c1cc(ccc1C2CCN(CC2C(=O)OC)C(C)C)Cl

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

InChI 1/C16H22ClNO2/c1-11(2)18-9-8-14(15(10-18)16(19)20-3)12-4-6-13(17)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3

InChI_3D 1S/C16H22ClNO2/c1-11(2)18-9-8-14(15(10-18)16(19)20-3)12-4-6-13(17)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15+/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,8,9,10,16,5,6,11,12,7,20,17,18,19/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;;s13s14;s9s10s16;d7;s7s15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;1,3.7604,0;-1,3.7604,0;3.4795,.0762,0;0,3.7604,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-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;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;0,4.2604,0;

Duplicates CHEMBL106025_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p0.sdf

Formula	C₁₆H₂₂ClNO₂
MW	295.81
InChIKey	XDNGUBQTNKDISV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
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	3.4
logP	3.2648
PSA	29.54
MR	85.663
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.85819
PM7_Total_Energy_ev	-3306.15583
PM7_Electronic_Energy_ev	-24740.06132
PM7_Dipole_Debye	3.6757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	317.55
PM7_COSMO_Volue_cubic_ang	368.49
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.29737948825003
OPENEYE_Name	methyl (1~{R},3~{R},4~{S})-4-(4-chlorophenyl)-1-isopropyl-piperidine-3-carboxylate
SMILES	c1cc(ccc1C2CCN(CC2C(=O)OC)C(C)C)Cl
Canonical_SMILES	COC(=O)[C@H]1CN(CC[C@@H]1c1ccc(cc1)Cl)C(C)C
InChI	1/C16H22ClNO2/c1-11(2)18-9-8-14(15(10-18)16(19)20-3)12-4-6-13(17)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3
InChI_3D	1S/C16H22ClNO2/c1-11(2)18-9-8-14(15(10-18)16(19)20-3)12-4-6-13(17)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15+/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,8,9,10,16,5,6,11,12,7,20,17,18,19/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;;s13s14;s9s10s16;d7;s7s15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;1,3.7604,0;-1,3.7604,0;3.4795,.0762,0;0,3.7604,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-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;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;0,4.2604,0;
Duplicates	CHEMBL106025_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p0.sdf