CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103191_p0 (3299)

Formula C₁₆H₂₀ClNO₂

MW 293.79

InChIKey PYSPNZYJFHNGTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

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 3.21

logP 3.0424

PSA 29.54

MR 85.189

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.49804

PM7_Total_Energy_ev -3278.55508

PM7_Electronic_Energy_ev -23431.92595

PM7_Dipole_Debye 3.20032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 321.64

PM7_COSMO_Volue_cubic_ang 362.93

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 2.430970059198543

OPENEYE_Name methyl (~{E})-3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]prop-2-enoate

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

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

InChI 1/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3

InChI_3D 1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/b8-5+/t13-,15+/m0/s1

AuxInfo 1/0/N:15,16,1,2,8,3,4,7,10,11,12,5,14,6,13,9,20,17,18,19/E:(3,4)(6,7)/rA:40cCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;s10;;s5s10;s8s12s13;;;s11s12s15;d9;s9s16;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;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;2.4473,-1.3237,0;1.4629,-1.1481,0;3.0916,-.5589,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,3.0104,0;4.7203,.0304,0;0,2.0104,0;2.7514,.3815,0;4.0761,-.7344,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.6174,-1.7938,0;1.1407,-1.5305,0;-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;1.36,.5838,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.3379,.3525,0;5.1027,-.2918,0;5.0425,.4128,0;

Duplicates CHEMBL103191_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p0.sdf

Formula	C₁₆H₂₀ClNO₂
MW	293.79
InChIKey	PYSPNZYJFHNGTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
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	3.21
logP	3.0424
PSA	29.54
MR	85.189
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.49804
PM7_Total_Energy_ev	-3278.55508
PM7_Electronic_Energy_ev	-23431.92595
PM7_Dipole_Debye	3.20032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	321.64
PM7_COSMO_Volue_cubic_ang	362.93
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	2.430970059198543
OPENEYE_Name	methyl (~{E})-3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]prop-2-enoate
SMILES	c1cc(ccc1C2CCN(CC2C=CC(=O)OC)C)Cl
Canonical_SMILES	COC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3
InChI_3D	1S/C16H20ClNO2/c1-18-10-9-15(12-3-6-14(17)7-4-12)13(11-18)5-8-16(19)20-2/h3-8,13,15H,9-11H2,1-2H3/b8-5+/t13-,15+/m0/s1
AuxInfo	1/0/N:15,16,1,2,8,3,4,7,10,11,12,5,14,6,13,9,20,17,18,19/E:(3,4)(6,7)/rA:40cCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;s10;;s5s10;s8s12s13;;;s11s12s15;d9;s9s16;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;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;2.4473,-1.3237,0;1.4629,-1.1481,0;3.0916,-.5589,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,3.0104,0;4.7203,.0304,0;0,2.0104,0;2.7514,.3815,0;4.0761,-.7344,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;2.6174,-1.7938,0;1.1407,-1.5305,0;-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;1.36,.5838,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.3379,.3525,0;5.1027,-.2918,0;5.0425,.4128,0;
Duplicates	CHEMBL103191_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103191_p0.sdf