CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106528_p7 (6892)

Formula C₂₆H₃₅N₂O₂

MW 407.57

InChIKey YQAPDOAFCONOJZ-MDOIVJNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.3876

PSA 33.98

MR 131.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.39007

PM7_Total_Energy_ev -4622.86991

PM7_Electronic_Energy_ev -40485.99229

PM7_Dipole_Debye 15.99697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -3.479

PM7_COSMO_Area_square_ang 458.44

PM7_COSMO_Volue_cubic_ang 530.43

PM7_Electron_Affinity_ev 3.479

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 6.17

PM7_Global_Hardness_ev 3.085

PM7_Global_Softness_ev 0.3241491085899514

PM7_Chemical_Potential_ev -6.564

PM7_Electronigativity_ev 6.564

PM7_Back_Donation_Energy_ev -0.77125

PM7_Electrophilicity_ev 6.983159805510535

OPENEYE_Name 3-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one

SMILES c1ccc(c(c1)C[NH+]2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4)OC

Canonical_SMILES COc1ccccc1C[N@@H+]1CC[C@H](CC1)CCC(=O)c1ccc(cc1)N1CCCC1

InChI 1/C26H34N2O2/c1-30-26-7-3-2-6-23(26)20-27-18-14-21(15-19-27)8-13-25(29)22-9-11-24(12-10-22)28-16-4-5-17-28/h2-3,6-7,9-12,21H,4-5,8,13-20H2,1H3/p+1/fC26H35N2O2/h27H/q+1

InChI_3D 1S/C26H34N2O2/c1-30-26-7-3-2-6-23(26)20-27-18-14-21(15-19-27)8-13-25(29)22-9-11-24(12-10-22)28-16-4-5-17-28/h2-3,6-7,9-12,21H,4-5,8,13-20H2,1H3/p+1

AuxInfo 1/1/N:23,1,2,14,15,5,8,26,3,4,6,7,25,16,17,18,19,20,21,24,22,9,10,11,13,12,28,27,29,30/E:(4,5)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s14;;;s14;s15;s16;s17;s16s17;;s10;s13;s22s25;s11s18s19;s20s21s24;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-3.4052,4.6989,0;-3.0705,5.6413,0;2.709,-4.5792,0;1.0792,-3.9842,0;-2.7609,3.9341,0;2.3643,-5.5234,0;.7345,-4.9284,0;-2.0815,5.8207,0;2.0647,-3.8144,0;-1.7718,4.1135,0;1.3753,-5.7029,0;-1.4271,5.0577,0;2.4077,-2.875,0;.031,-7.918,0;.9712,-8.2629,0;-.8675,.4975,0;.8675,.4975,0;.071,-6.9189,0;1.5917,-7.4767,0;-.8675,1.5027,0;.8675,1.5027,0;;-.1058,6.1776,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;-.4432,5.2362,0;-3.8972,4.6097,0;-3.3944,6.0222,0;3.2014,-4.4921,0;.7588,-3.6004,0;-2.9302,3.4637,0;2.6865,-5.9058,0;.2418,-5.0133,0;-1.9142,6.2919,0;-.0916,-8.4027,0;-.4638,-7.8463,0;1.3942,-8.5296,0;.7506,-8.7116,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4279,-6.9522,0;-.0153,-6.4264,0;1.9759,-7.1566,0;1.9499,-7.8255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5764,6.3463,0;.3649,6.0089,0;.0629,6.6483,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;

Duplicates CHEMBL106528_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p7.sdf

Formula	C₂₆H₃₅N₂O₂
MW	407.57
InChIKey	YQAPDOAFCONOJZ-MDOIVJNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.3876
PSA	33.98
MR	131.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.39007
PM7_Total_Energy_ev	-4622.86991
PM7_Electronic_Energy_ev	-40485.99229
PM7_Dipole_Debye	15.99697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-3.479
PM7_COSMO_Area_square_ang	458.44
PM7_COSMO_Volue_cubic_ang	530.43
PM7_Electron_Affinity_ev	3.479
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	6.17
PM7_Global_Hardness_ev	3.085
PM7_Global_Softness_ev	0.3241491085899514
PM7_Chemical_Potential_ev	-6.564
PM7_Electronigativity_ev	6.564
PM7_Back_Donation_Energy_ev	-0.77125
PM7_Electrophilicity_ev	6.983159805510535
OPENEYE_Name	3-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one
SMILES	c1ccc(c(c1)C[NH+]2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4)OC
Canonical_SMILES	COc1ccccc1C[N@@H+]1CC[C@H](CC1)CCC(=O)c1ccc(cc1)N1CCCC1
InChI	1/C26H34N2O2/c1-30-26-7-3-2-6-23(26)20-27-18-14-21(15-19-27)8-13-25(29)22-9-11-24(12-10-22)28-16-4-5-17-28/h2-3,6-7,9-12,21H,4-5,8,13-20H2,1H3/p+1/fC26H35N2O2/h27H/q+1
InChI_3D	1S/C26H34N2O2/c1-30-26-7-3-2-6-23(26)20-27-18-14-21(15-19-27)8-13-25(29)22-9-11-24(12-10-22)28-16-4-5-17-28/h2-3,6-7,9-12,21H,4-5,8,13-20H2,1H3/p+1
AuxInfo	1/1/N:23,1,2,14,15,5,8,26,3,4,6,7,25,16,17,18,19,20,21,24,22,9,10,11,13,12,28,27,29,30/E:(4,5)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s14;;;s14;s15;s16;s17;s16s17;;s10;s13;s22s25;s11s18s19;s20s21s24;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-3.4052,4.6989,0;-3.0705,5.6413,0;2.709,-4.5792,0;1.0792,-3.9842,0;-2.7609,3.9341,0;2.3643,-5.5234,0;.7345,-4.9284,0;-2.0815,5.8207,0;2.0647,-3.8144,0;-1.7718,4.1135,0;1.3753,-5.7029,0;-1.4271,5.0577,0;2.4077,-2.875,0;.031,-7.918,0;.9712,-8.2629,0;-.8675,.4975,0;.8675,.4975,0;.071,-6.9189,0;1.5917,-7.4767,0;-.8675,1.5027,0;.8675,1.5027,0;;-.1058,6.1776,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;-.4432,5.2362,0;-3.8972,4.6097,0;-3.3944,6.0222,0;3.2014,-4.4921,0;.7588,-3.6004,0;-2.9302,3.4637,0;2.6865,-5.9058,0;.2418,-5.0133,0;-1.9142,6.2919,0;-.0916,-8.4027,0;-.4638,-7.8463,0;1.3942,-8.5296,0;.7506,-8.7116,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4279,-6.9522,0;-.0153,-6.4264,0;1.9759,-7.1566,0;1.9499,-7.8255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.5764,6.3463,0;.3649,6.0089,0;.0629,6.6483,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;
Duplicates	CHEMBL106528_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p7.sdf