CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107148_s0_p7 (7602)

Formula C₂₀H₂₆NO₃

MW 328.43

InChIKey JOXQARHLDJQRMY-XCXVYEFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.6473

PSA 65.13

MR 99.5883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.55822

PM7_Total_Energy_ev -3873.70293

PM7_Electronic_Energy_ev -30397.1034

PM7_Dipole_Debye 4.291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.916

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 360.93

PM7_COSMO_Volue_cubic_ang 417.98

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 11.916

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -7.658

PM7_Electronigativity_ev 7.658

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 6.886444809769845

OPENEYE_Name 4-benzyl-1-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-1-ium-4-ol

SMILES c1ccc(cc1)CC2(CC[NH+](CC2)CC(c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H](C[N@@H+]1CC[C@@](CC1)(O)Cc1ccccc1)O

InChI 1/C20H25NO3/c22-18-8-6-17(7-9-18)19(23)15-21-12-10-20(24,11-13-21)14-16-4-2-1-3-5-16/h1-9,19,22-24H,10-15H2/p+1/fC20H26NO3/h21H/q+1

InChI_3D 1S/C20H25NO3/c22-18-8-6-17(7-9-18)19(23)15-21-12-10-20(24,11-13-21)14-16-4-2-1-3-5-16/h1-9,19,22-24H,10-15H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,18,19,10,11,12,20,17,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;s10s17;;s11s19;s15s16s19;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s22;s23;s24;s21;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.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;-4.3557,7.1806,0;-1.1236,-1.3417,0;-1.007,4.7578,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-4.8479,7.0928,0;-.9521,-1.8113,0;-.5368,4.5877,0;.3221,2.3928,0;

Duplicates CHEMBL107148_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p7.sdf

Formula	C₂₀H₂₆NO₃
MW	328.43
InChIKey	JOXQARHLDJQRMY-XCXVYEFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.6473
PSA	65.13
MR	99.5883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.55822
PM7_Total_Energy_ev	-3873.70293
PM7_Electronic_Energy_ev	-30397.1034
PM7_Dipole_Debye	4.291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.916
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	360.93
PM7_COSMO_Volue_cubic_ang	417.98
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	11.916
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-7.658
PM7_Electronigativity_ev	7.658
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	6.886444809769845
OPENEYE_Name	4-benzyl-1-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)CC2(CC[NH+](CC2)CC(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](C[N@@H+]1CC[C@@](CC1)(O)Cc1ccccc1)O
InChI	1/C20H25NO3/c22-18-8-6-17(7-9-18)19(23)15-21-12-10-20(24,11-13-21)14-16-4-2-1-3-5-16/h1-9,19,22-24H,10-15H2/p+1/fC20H26NO3/h21H/q+1
InChI_3D	1S/C20H25NO3/c22-18-8-6-17(7-9-18)19(23)15-21-12-10-20(24,11-13-21)14-16-4-2-1-3-5-16/h1-9,19,22-24H,10-15H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,18,19,10,11,12,20,17,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;s10s17;;s11s19;s15s16s19;s12;s17;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s22;s23;s24;s21;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-3.4001,4.6999,0;-2.0732,5.8177,0;-4.0477,5.4686,0;-2.7208,6.5865,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.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;-4.3557,7.1806,0;-1.1236,-1.3417,0;-1.007,4.7578,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-3.5695,4.2294,0;-1.5808,5.9048,0;-4.5397,5.3794,0;-2.5494,7.0562,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-4.8479,7.0928,0;-.9521,-1.8113,0;-.5368,4.5877,0;.3221,2.3928,0;
Duplicates	CHEMBL107148_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p7.sdf