CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107148_s0_p0 (7601)

Formula C₂₀H₂₅NO₃

MW 327.42

InChIKey JOXQARHLDJQRMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.4331

PSA 63.93

MR 98.6256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.86218

PM7_Total_Energy_ev -3865.85359

PM7_Electronic_Energy_ev -29812.5865

PM7_Dipole_Debye 1.94551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 362.57

PM7_COSMO_Volue_cubic_ang 416.36

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.2754799205125162

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

SMILES c1ccc(cc1)CC2(CCN(CC2)CC(c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H](CN1CC[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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.7656,-2.1083,0;0,5.0104,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,8.0208,0;-1.1236,-1.3417,0;1,4.0104,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;-.433,8.2708,0;-.9521,-1.8113,0;1.25,3.5774,0;

Duplicates CHEMBL107148_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p0.sdf

Formula	C₂₀H₂₅NO₃
MW	327.42
InChIKey	JOXQARHLDJQRMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.4331
PSA	63.93
MR	98.6256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.86218
PM7_Total_Energy_ev	-3865.85359
PM7_Electronic_Energy_ev	-29812.5865
PM7_Dipole_Debye	1.94551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	362.57
PM7_COSMO_Volue_cubic_ang	416.36
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.2754799205125162
OPENEYE_Name	4-benzyl-1-[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-ol
SMILES	c1ccc(cc1)CC2(CCN(CC2)CC(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H](CN1CC[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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.7656,-2.1083,0;0,5.0104,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,8.0208,0;-1.1236,-1.3417,0;1,4.0104,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;-.433,8.2708,0;-.9521,-1.8113,0;1.25,3.5774,0;
Duplicates	CHEMBL107148_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107148_s0_p0.sdf