CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103208_p7 (3317)

Formula C₂₃H₂₉ClNO₂

MW 386.94

InChIKey HXKOFQYJBUCYAA-PZCLLWSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.07

logP 5.0935

PSA 30.74

MR 115.92

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.9736

PM7_Total_Energy_ev -4254.28732

PM7_Electronic_Energy_ev -37689.91491

PM7_Dipole_Debye 20.32832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.251

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 394.9

PM7_COSMO_Volue_cubic_ang 498.98

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 11.251

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -7.525

PM7_Electronigativity_ev 7.525

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 7.598715110037574

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

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

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)OCCCc1ccccc1)c1ccc(cc1)Cl

InChI 1/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/p+1/fC23H29ClNO2/h25H/q+1

InChI_3D 1S/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/p+1/t20-,22+/m0/s1

AuxInfo 1/1/N:19,1,2,3,22,6,7,20,4,5,8,9,14,15,23,21,16,11,10,18,12,17,13,27,24,25,26/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;s11;s13s18;s20;s22;s15s16s19;d13;s13s23;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;s22;s22;s23;s23;s24;/rC:9.8392,2.9497,0;9.499,2.0094,0;9.1994,3.7183,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;8.5089,1.8358,0;8.2093,3.5447,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;7.859,2.6026,0;-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;6.874,2.4299,0;2.5912,.7997,0;5.8891,2.2572,0;4.9041,2.0845,0;0,2.0104,0;4.2182,.2057,0;3.9191,1.9118,0;-3.0564,-3.6496,0;10.3317,3.0361,0;9.8206,1.6265,0;9.3715,4.1877,0;-.2853,-2.3657,0;-2.2789,-.6962,0;8.3388,1.3656,0;7.8894,3.929,0;-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;6.9604,1.9374,0;6.7877,2.9224,0;2.6776,.3072,0;2.5049,1.2922,0;5.9754,1.7647,0;5.8027,2.7497,0;4.9904,1.592,0;4.8177,2.577,0;.3221,2.3928,0;

Duplicates CHEMBL103208_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103208_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103208_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103208_p7.sdf

Formula	C₂₃H₂₉ClNO₂
MW	386.94
InChIKey	HXKOFQYJBUCYAA-PZCLLWSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.07
logP	5.0935
PSA	30.74
MR	115.92
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.9736
PM7_Total_Energy_ev	-4254.28732
PM7_Electronic_Energy_ev	-37689.91491
PM7_Dipole_Debye	20.32832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.251
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	394.9
PM7_COSMO_Volue_cubic_ang	498.98
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	11.251
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-7.525
PM7_Electronigativity_ev	7.525
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	7.598715110037574
OPENEYE_Name	3-phenylpropyl 2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]acetate
SMILES	c1ccc(cc1)CCCOC(=O)CC2C[NH+](CCC2c3ccc(cc3)Cl)C
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)OCCCc1ccccc1)c1ccc(cc1)Cl
InChI	1/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/p+1/fC23H29ClNO2/h25H/q+1
InChI_3D	1S/C23H28ClNO2/c1-25-14-13-22(19-9-11-21(24)12-10-19)20(17-25)16-23(26)27-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20,22H,5,8,13-17H2,1H3/p+1/t20-,22+/m0/s1
AuxInfo	1/1/N:19,1,2,3,22,6,7,20,4,5,8,9,14,15,23,21,16,11,10,18,12,17,13,27,24,25,26/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;s11;s13s18;s20;s22;s15s16s19;d13;s13s23;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;s22;s22;s23;s23;s24;/rC:9.8392,2.9497,0;9.499,2.0094,0;9.1994,3.7183,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;8.5089,1.8358,0;8.2093,3.5447,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;7.859,2.6026,0;-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;6.874,2.4299,0;2.5912,.7997,0;5.8891,2.2572,0;4.9041,2.0845,0;0,2.0104,0;4.2182,.2057,0;3.9191,1.9118,0;-3.0564,-3.6496,0;10.3317,3.0361,0;9.8206,1.6265,0;9.3715,4.1877,0;-.2853,-2.3657,0;-2.2789,-.6962,0;8.3388,1.3656,0;7.8894,3.929,0;-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;6.9604,1.9374,0;6.7877,2.9224,0;2.6776,.3072,0;2.5049,1.2922,0;5.9754,1.7647,0;5.8027,2.7497,0;4.9904,1.592,0;4.8177,2.577,0;.3221,2.3928,0;
Duplicates	CHEMBL103208_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103208_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103208_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103208_p7.sdf