CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102327_p7 (2481)

Formula C₁₇H₂₅ClNO₂

MW 310.84

InChIKey WGLKFRLEPOJYBS-SLVUWYQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

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 3.79

logP 3.8691

PSA 30.74

MR 91.4707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.31331

PM7_Total_Energy_ev -3463.72291

PM7_Electronic_Energy_ev -27824.00212

PM7_Dipole_Debye 17.19454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.094

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 325.46

PM7_COSMO_Volue_cubic_ang 399.39

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 12.094

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -8.0445

PM7_Electronigativity_ev 8.0445

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 7.990366742807754

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

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

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)C(=O)OC(C)(C)C)c1ccc(cc1)Cl

InChI 1/C17H24ClNO2/c1-17(2,3)21-16(20)15-11-19(4)10-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3/p+1/fC17H25ClNO2/h19H/q+1

InChI_3D 1S/C17H24ClNO2/c1-17(2,3)21-16(20)15-11-19(4)10-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3/p+1/t14-,15+/m1/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,8,9,10,5,6,11,12,7,17,21,18,19,20/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;;;s13s14s15;s9s10s16;d7;s7s17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/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;4.1654,1.9549,0;3.3531,.7973,0;3.0077,2.7672,0;-1.1275,3.3488,0;3.1804,1.7823,0;0,2.0104,0;2.4945,-.0965,0;2.1954,1.6096,0;-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;4.079,2.4474,0;4.2517,1.4625,0;4.6578,2.0413,0;3.8456,.8836,0;2.8606,.7109,0;3.4394,.3048,0;2.5152,2.6809,0;3.5002,2.8536,0;2.9213,3.2597,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL102327_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102327_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102327_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102327_p7.sdf

Formula	C₁₇H₂₅ClNO₂
MW	310.84
InChIKey	WGLKFRLEPOJYBS-SLVUWYQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
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	3.79
logP	3.8691
PSA	30.74
MR	91.4707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.31331
PM7_Total_Energy_ev	-3463.72291
PM7_Electronic_Energy_ev	-27824.00212
PM7_Dipole_Debye	17.19454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.094
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	325.46
PM7_COSMO_Volue_cubic_ang	399.39
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	12.094
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-8.0445
PM7_Electronigativity_ev	8.0445
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	7.990366742807754
OPENEYE_Name	~{tert}-butyl (1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)OC(C)(C)C)C)Cl
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)C(=O)OC(C)(C)C)c1ccc(cc1)Cl
InChI	1/C17H24ClNO2/c1-17(2,3)21-16(20)15-11-19(4)10-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3/p+1/fC17H25ClNO2/h19H/q+1
InChI_3D	1S/C17H24ClNO2/c1-17(2,3)21-16(20)15-11-19(4)10-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15H,9-11H2,1-4H3/p+1/t14-,15+/m1/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,8,9,10,5,6,11,12,7,17,21,18,19,20/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;;;s13s14s15;s9s10s16;d7;s7s17;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/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;4.1654,1.9549,0;3.3531,.7973,0;3.0077,2.7672,0;-1.1275,3.3488,0;3.1804,1.7823,0;0,2.0104,0;2.4945,-.0965,0;2.1954,1.6096,0;-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;4.079,2.4474,0;4.2517,1.4625,0;4.6578,2.0413,0;3.8456,.8836,0;2.8606,.7109,0;3.4394,.3048,0;2.5152,2.6809,0;3.5002,2.8536,0;2.9213,3.2597,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL102327_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102327_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102327_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102327_p7.sdf