CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102659_p7 (2800)

Formula C₂₀H₂₆NO

MW 296.43

InChIKey HRBKFQYSVXXYDE-FSLXVYKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.1722

PSA 13.67

MR 96.7297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.97884

PM7_Total_Energy_ev -3282.20762

PM7_Electronic_Energy_ev -25066.53457

PM7_Dipole_Debye 4.22824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.631

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 356.51

PM7_COSMO_Volue_cubic_ang 396.26

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 11.631

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -7.7585

PM7_Electronigativity_ev 7.7585

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 7.772023531310523

OPENEYE_Name 4-benzyl-1-(2-phenoxyethyl)piperidin-1-ium

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCOc3ccccc3

Canonical_SMILES c1ccc(cc1)OCC[N@@H+]1CC[C@H](CC1)Cc1ccccc1

InChI 1/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2/p+1/fC20H26NO/h21H/q+1

InChI_3D 1S/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,20,18,11,17,12,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;s11s17;;s19;s15s16s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;/rC:3.0564,-3.6496,0;-1.392,7.7092,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.7455,6.9463,0;-2.377,7.5365,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-1.0875,6.001,0;-2.719,6.5912,0;1.7656,-2.1083,0;-2.0759,5.8187,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-2.4161,4.8783,0;3.3774,-4.033,0;-1.222,8.1794,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.2534,7.0348,0;-2.6986,7.9193,0;.9343,-3.1423,0;2.9295,-1.4714,0;-.7642,5.6196,0;-3.2115,6.5049,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates CHEMBL102659_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p7.sdf

Formula	C₂₀H₂₆NO
MW	296.43
InChIKey	HRBKFQYSVXXYDE-FSLXVYKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.1722
PSA	13.67
MR	96.7297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.97884
PM7_Total_Energy_ev	-3282.20762
PM7_Electronic_Energy_ev	-25066.53457
PM7_Dipole_Debye	4.22824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.631
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	356.51
PM7_COSMO_Volue_cubic_ang	396.26
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	11.631
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-7.7585
PM7_Electronigativity_ev	7.7585
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	7.772023531310523
OPENEYE_Name	4-benzyl-1-(2-phenoxyethyl)piperidin-1-ium
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCOc3ccccc3
Canonical_SMILES	c1ccc(cc1)OCC[N@@H+]1CC[C@H](CC1)Cc1ccccc1
InChI	1/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2/p+1/fC20H26NO/h21H/q+1
InChI_3D	1S/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,20,18,11,17,12,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;s11s17;;s19;s15s16s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;/rC:3.0564,-3.6496,0;-1.392,7.7092,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.7455,6.9463,0;-2.377,7.5365,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-1.0875,6.001,0;-2.719,6.5912,0;1.7656,-2.1083,0;-2.0759,5.8187,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-2.4161,4.8783,0;3.3774,-4.033,0;-1.222,8.1794,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.2534,7.0348,0;-2.6986,7.9193,0;.9343,-3.1423,0;2.9295,-1.4714,0;-.7642,5.6196,0;-3.2115,6.5049,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	CHEMBL102659_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p7.sdf