CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108886_s0_p7 (9508)

Formula C₂₂H₂₇ClNO₂

MW 372.91

InChIKey GCOMVGGFTNTLHZ-HXPZAKKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

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 4.74

logP 4.7034

PSA 30.74

MR 111.113

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.7213

PM7_Total_Energy_ev -4103.99605

PM7_Electronic_Energy_ev -34358.85199

PM7_Dipole_Debye 7.67318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.048

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 397.05

PM7_COSMO_Volue_cubic_ang 465.34

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 12.048

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -7.8855

PM7_Electronigativity_ev 7.8855

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 7.469202432432432

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

SMILES c1ccc(cc1)CCC[NH+]2CCC(C(C2)C(=O)OC)c3ccc(cc3)Cl

Canonical_SMILES COC(=O)[C@@H]1C[N@H+](CCCc2ccccc2)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/p+1/fC22H27ClNO2/h24H/q+1

InChI_3D 1S/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/p+1/t20-,21-/m1/s1

AuxInfo 1/1/N:19,1,2,3,21,6,7,20,4,5,8,9,14,22,15,16,11,10,12,17,18,13,26,23,24,25/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s13s16s17;;s11;s20;s21;s15s16s22;d13;s13s19;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;/rC:-4.3557,7.1806,0;-3.3717,7.3591,0;-4.6986,6.2412,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-2.7241,6.5903,0;-4.0509,5.4725,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-3.0604,5.6431,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-4.6778,7.563,0;-3.2023,7.8295,0;-5.1909,6.1541,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL108886_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p7.sdf

Formula	C₂₂H₂₇ClNO₂
MW	372.91
InChIKey	GCOMVGGFTNTLHZ-HXPZAKKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
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	4.74
logP	4.7034
PSA	30.74
MR	111.113
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.7213
PM7_Total_Energy_ev	-4103.99605
PM7_Electronic_Energy_ev	-34358.85199
PM7_Dipole_Debye	7.67318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.048
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	397.05
PM7_COSMO_Volue_cubic_ang	465.34
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	12.048
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-7.8855
PM7_Electronigativity_ev	7.8855
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	7.469202432432432
OPENEYE_Name	methyl (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)CCC[NH+]2CCC(C(C2)C(=O)OC)c3ccc(cc3)Cl
Canonical_SMILES	COC(=O)[C@@H]1C[N@H+](CCCc2ccccc2)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/p+1/fC22H27ClNO2/h24H/q+1
InChI_3D	1S/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/p+1/t20-,21-/m1/s1
AuxInfo	1/1/N:19,1,2,3,21,6,7,20,4,5,8,9,14,22,15,16,11,10,12,17,18,13,26,23,24,25/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s13s16s17;;s11;s20;s21;s15s16s22;d13;s13s19;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;/rC:-4.3557,7.1806,0;-3.3717,7.3591,0;-4.6986,6.2412,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-2.7241,6.5903,0;-4.0509,5.4725,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-3.0604,5.6431,0;-2.4144,-2.883,0;1.8525,.6702,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;3.4795,.0762,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.1954,1.6096,0;2.4945,-.0965,0;-3.0564,-3.6496,0;-4.6778,7.563,0;-3.2023,7.8295,0;-5.1909,6.1541,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL108886_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108886_s0_p7.sdf