CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103195_p7 (3304)

Formula C₂₁H₂₆ClN₂O

MW 357.9

InChIKey JVZFUFCDIAOQJH-AHLOFSRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.6248

PSA 33.54

MR 108.022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.59836

PM7_Total_Energy_ev -3858.92617

PM7_Electronic_Energy_ev -33206.81894

PM7_Dipole_Debye 12.06152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.187

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 361.11

PM7_COSMO_Volue_cubic_ang 461.9

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 12.187

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -7.964

PM7_Electronigativity_ev 7.964

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 7.5095069855552925

OPENEYE_Name ~{N}-benzyl-2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]acetamide

SMILES c1ccc(cc1)CNC(=O)CC2C[NH+](CCC2c3ccc(cc3)Cl)C

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)NCc1ccccc1)c1ccc(cc1)Cl

InChI 1/C21H25ClN2O/c1-24-12-11-20(17-7-9-19(22)10-8-17)18(15-24)13-21(25)23-14-16-5-3-2-4-6-16/h2-10,18,20H,11-15H2,1H3,(H,23,25)/p+1/fC21H26ClN2O/h23-24H/q+1

InChI_3D 1S/C21H25ClN2O/c1-24-12-11-20(17-7-9-19(22)10-8-17)18(15-24)13-21(25)23-14-16-5-3-2-4-6-16/h2-10,18,20H,11-15H2,1H3,(H,23,25)/p+1/t18-,20+/m0/s1

AuxInfo 1/1/N:19,1,2,3,6,7,4,5,8,9,14,15,21,20,16,11,10,18,12,17,13,25,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;s11;s13s18;s15s16s19;s13s20;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s22;/rC:7.8693,2.6044,0;7.529,1.664,0;7.2294,3.3729,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;6.5389,1.4904,0;6.2393,3.1993,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;5.8891,2.2572,0;-2.4144,-2.883,0;3.5762,.9724,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.9041,2.0845,0;2.5912,.7997,0;0,2.0104,0;3.9191,1.9118,0;4.2182,.2057,0;-3.0564,-3.6496,0;8.3617,2.6907,0;7.8506,1.2811,0;7.4016,3.8423,0;-.2853,-2.3657,0;-2.2789,-.6962,0;6.3689,1.0202,0;5.9194,3.5836,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.9904,1.592,0;4.8177,2.577,0;2.6776,.3072,0;2.5049,1.2922,0;3.5981,2.2951,0;.3221,2.3928,0;

Duplicates CHEMBL103195_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103195_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103195_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103195_p7.sdf

Formula	C₂₁H₂₆ClN₂O
MW	357.9
InChIKey	JVZFUFCDIAOQJH-AHLOFSRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.6248
PSA	33.54
MR	108.022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.59836
PM7_Total_Energy_ev	-3858.92617
PM7_Electronic_Energy_ev	-33206.81894
PM7_Dipole_Debye	12.06152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.187
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	361.11
PM7_COSMO_Volue_cubic_ang	461.9
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	12.187
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-7.964
PM7_Electronigativity_ev	7.964
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	7.5095069855552925
OPENEYE_Name	~{N}-benzyl-2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]acetamide
SMILES	c1ccc(cc1)CNC(=O)CC2C[NH+](CCC2c3ccc(cc3)Cl)C
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)NCc1ccccc1)c1ccc(cc1)Cl
InChI	1/C21H25ClN2O/c1-24-12-11-20(17-7-9-19(22)10-8-17)18(15-24)13-21(25)23-14-16-5-3-2-4-6-16/h2-10,18,20H,11-15H2,1H3,(H,23,25)/p+1/fC21H26ClN2O/h23-24H/q+1
InChI_3D	1S/C21H25ClN2O/c1-24-12-11-20(17-7-9-19(22)10-8-17)18(15-24)13-21(25)23-14-16-5-3-2-4-6-16/h2-10,18,20H,11-15H2,1H3,(H,23,25)/p+1/t18-,20+/m0/s1
AuxInfo	1/1/N:19,1,2,3,6,7,4,5,8,9,14,15,21,20,16,11,10,18,12,17,13,25,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;s11;s13s18;s15s16s19;s13s20;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s22;/rC:7.8693,2.6044,0;7.529,1.664,0;7.2294,3.3729,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;6.5389,1.4904,0;6.2393,3.1993,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;5.8891,2.2572,0;-2.4144,-2.883,0;3.5762,.9724,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;4.9041,2.0845,0;2.5912,.7997,0;0,2.0104,0;3.9191,1.9118,0;4.2182,.2057,0;-3.0564,-3.6496,0;8.3617,2.6907,0;7.8506,1.2811,0;7.4016,3.8423,0;-.2853,-2.3657,0;-2.2789,-.6962,0;6.3689,1.0202,0;5.9194,3.5836,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.9904,1.592,0;4.8177,2.577,0;2.6776,.3072,0;2.5049,1.2922,0;3.5981,2.2951,0;.3221,2.3928,0;
Duplicates	CHEMBL103195_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103195_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103195_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103195_p7.sdf