CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106025_s0_p7 (6314)

Formula C₁₆H₂₃ClNO₂

MW 296.82

InChIKey XDNGUBQTNKDISV-MCRXYILVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.479

PSA 30.74

MR 86.6257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.63731

PM7_Total_Energy_ev -3313.37016

PM7_Electronic_Energy_ev -25190.3228

PM7_Dipole_Debye 15.26285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.07

PM7_LUMO_Energy_ev -3.806

PM7_COSMO_Area_square_ang 317.47

PM7_COSMO_Volue_cubic_ang 372.05

PM7_Electron_Affinity_ev 3.806

PM7_Ionization_Energy_ev 12.07

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -7.938

PM7_Electronigativity_ev 7.938

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 7.624860116166506

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

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)OC)C(C)C)Cl

Canonical_SMILES COC(=O)[C@H]1C[N@@H+](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/p+1/fC16H23ClNO2/h18H/q+1

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/p+1/t14-,15+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.7718,4.1135,0;-.3627,3.9931,0;3.4795,.0762,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL106025_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p7.sdf

Formula	C₁₆H₂₃ClNO₂
MW	296.82
InChIKey	XDNGUBQTNKDISV-MCRXYILVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.479
PSA	30.74
MR	86.6257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.63731
PM7_Total_Energy_ev	-3313.37016
PM7_Electronic_Energy_ev	-25190.3228
PM7_Dipole_Debye	15.26285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.07
PM7_LUMO_Energy_ev	-3.806
PM7_COSMO_Area_square_ang	317.47
PM7_COSMO_Volue_cubic_ang	372.05
PM7_Electron_Affinity_ev	3.806
PM7_Ionization_Energy_ev	12.07
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-7.938
PM7_Electronigativity_ev	7.938
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	7.624860116166506
OPENEYE_Name	methyl (1~{R},3~{R},4~{S})-4-(4-chlorophenyl)-1-isopropyl-piperidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)OC)C(C)C)Cl
Canonical_SMILES	COC(=O)[C@H]1C[N@@H+](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/p+1/fC16H23ClNO2/h18H/q+1
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/p+1/t14-,15+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1.7718,4.1135,0;-.3627,3.9931,0;3.4795,.0762,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.0406,3.6107,0;-.6849,4.3754,0;.0197,4.3152,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL106025_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106025_s0_p7.sdf