CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103262_p7 (3365)

Formula C₂₂H₂₈ClN₂O

MW 371.93

InChIKey ZYDXWQOVGUVLFQ-IATHCJRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

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 4.24

logP 4.5761

PSA 24.75

MR 112.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.89312

PM7_Total_Energy_ev -4008.77154

PM7_Electronic_Energy_ev -34505.68379

PM7_Dipole_Debye 13.57132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.685

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 405.24

PM7_COSMO_Volue_cubic_ang 477.57

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 11.685

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -7.6565

PM7_Electronigativity_ev 7.6565

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 7.275908185428819

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

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

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)N(Cc1ccccc1)C)c1ccc(cc1)Cl

InChI 1/C22H27ClN2O/c1-24-13-12-21(18-8-10-20(23)11-9-18)19(16-24)14-22(26)25(2)15-17-6-4-3-5-7-17/h3-11,19,21H,12-16H2,1-2H3/p+1/fC22H28ClN2O/h24H/q+1

InChI_3D 1S/C22H27ClN2O/c1-24-13-12-21(18-8-10-20(23)11-9-18)19(16-24)14-22(26)25(2)15-17-6-4-3-5-7-17/h3-11,19,21H,12-16H2,1-2H3/p+1/t19-,21+/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,6,7,4,5,8,9,14,15,22,21,16,11,10,18,12,17,13,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;;s11;s13s18;s15s16s19;s13s20s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/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;3.2771,2.6784,0;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;2.8937,2.3574,0;2.956,3.0618,0;3.6604,2.9995,0;4.9904,1.592,0;4.8177,2.577,0;2.6776,.3072,0;2.5049,1.2922,0;.3221,2.3928,0;

Duplicates CHEMBL103262_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103262_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103262_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103262_p7.sdf

Formula	C₂₂H₂₈ClN₂O
MW	371.93
InChIKey	ZYDXWQOVGUVLFQ-IATHCJRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
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	4.24
logP	4.5761
PSA	24.75
MR	112.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.89312
PM7_Total_Energy_ev	-4008.77154
PM7_Electronic_Energy_ev	-34505.68379
PM7_Dipole_Debye	13.57132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.685
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	405.24
PM7_COSMO_Volue_cubic_ang	477.57
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	11.685
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-7.6565
PM7_Electronigativity_ev	7.6565
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	7.275908185428819
OPENEYE_Name	~{N}-benzyl-2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)CN(C(=O)CC2C[NH+](CCC2c3ccc(cc3)Cl)C)C
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)N(Cc1ccccc1)C)c1ccc(cc1)Cl
InChI	1/C22H27ClN2O/c1-24-13-12-21(18-8-10-20(23)11-9-18)19(16-24)14-22(26)25(2)15-17-6-4-3-5-7-17/h3-11,19,21H,12-16H2,1-2H3/p+1/fC22H28ClN2O/h24H/q+1
InChI_3D	1S/C22H27ClN2O/c1-24-13-12-21(18-8-10-20(23)11-9-18)19(16-24)14-22(26)25(2)15-17-6-4-3-5-7-17/h3-11,19,21H,12-16H2,1-2H3/p+1/t19-,21+/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,6,7,4,5,8,9,14,15,22,21,16,11,10,18,12,17,13,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;;s11;s13s18;s15s16s19;s13s20s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/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;3.2771,2.6784,0;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;2.8937,2.3574,0;2.956,3.0618,0;3.6604,2.9995,0;4.9904,1.592,0;4.8177,2.577,0;2.6776,.3072,0;2.5049,1.2922,0;.3221,2.3928,0;
Duplicates	CHEMBL103262_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103262_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103262_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103262_p7.sdf