CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103291_p0 (3393)

Formula C₁₆H₂₂ClNO₂

MW 295.81

InChIKey CCNMVRNLMHBYSJ-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 5

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 3.19

logP 3.2664

PSA 29.54

MR 85.663

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.85136

PM7_Total_Energy_ev -3306.40916

PM7_Electronic_Energy_ev -24158.10076

PM7_Dipole_Debye 4.46646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 328.88

PM7_COSMO_Volue_cubic_ang 366.11

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.37623667601683

OPENEYE_Name ethyl 2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]acetate

SMILES c1cc(ccc1C2CCN(CC2CC(=O)OCC)C)Cl

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

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

InChI_3D 1S/C16H22ClNO2/c1-3-20-16(19)10-13-11-18(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3/t13-,15+/m0/s1

AuxInfo 1/0/N:13,14,16,1,2,3,4,8,9,15,10,5,12,6,11,7,20,17,18,19/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s7s12;s13;s9s10s14;d7;s7s16;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;1.8031,-2.0885,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4679,-4.1447,0;0,3.0104,0;1.4629,-1.1481,0;3.1277,-3.2044,0;0,2.0104,0;1.1588,-2.8533,0;2.7875,-2.264,0;-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;1.36,.5838,0;3.9381,-3.9746,0;2.9978,-4.3148,0;3.638,-4.6149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.9927,-1.3182,0;1.933,-.978,0;2.6576,-3.3745,0;3.5979,-3.0343,0;

Duplicates CHEMBL103291_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103291_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103291_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103291_p0.sdf

Formula	C₁₆H₂₂ClNO₂
MW	295.81
InChIKey	CCNMVRNLMHBYSJ-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	5
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	3.19
logP	3.2664
PSA	29.54
MR	85.663
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.85136
PM7_Total_Energy_ev	-3306.40916
PM7_Electronic_Energy_ev	-24158.10076
PM7_Dipole_Debye	4.46646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	328.88
PM7_COSMO_Volue_cubic_ang	366.11
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.37623667601683
OPENEYE_Name	ethyl 2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]acetate
SMILES	c1cc(ccc1C2CCN(CC2CC(=O)OCC)C)Cl
Canonical_SMILES	CCOC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C16H22ClNO2/c1-3-20-16(19)10-13-11-18(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3
InChI_3D	1S/C16H22ClNO2/c1-3-20-16(19)10-13-11-18(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3/t13-,15+/m0/s1
AuxInfo	1/0/N:13,14,16,1,2,3,4,8,9,15,10,5,12,6,11,7,20,17,18,19/E:(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s7s12;s13;s9s10s14;d7;s7s16;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;1.8031,-2.0885,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4679,-4.1447,0;0,3.0104,0;1.4629,-1.1481,0;3.1277,-3.2044,0;0,2.0104,0;1.1588,-2.8533,0;2.7875,-2.264,0;-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;1.36,.5838,0;3.9381,-3.9746,0;2.9978,-4.3148,0;3.638,-4.6149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.9927,-1.3182,0;1.933,-.978,0;2.6576,-3.3745,0;3.5979,-3.0343,0;
Duplicates	CHEMBL103291_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103291_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103291_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103291_p0.sdf