CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106582_p0 (6955)

Formula C₂₆H₃₄N₂O₂

MW 406.57

InChIKey QIYSGMVMTHKIMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.1734

PSA 32.78

MR 130.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.74873

PM7_Total_Energy_ev -4615.0406

PM7_Electronic_Energy_ev -39281.87709

PM7_Dipole_Debye 7.0509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 465.39

PM7_COSMO_Volue_cubic_ang 526.88

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 1.977331815959917

OPENEYE_Name 3-[1-[(3-methoxyphenyl)methyl]-4-piperidyl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one

SMILES c1cc(cc(c1)OC)CN2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4

Canonical_SMILES COc1cccc(c1)CN1CCC(CC1)CCC(=O)c1ccc(cc1)N1CCCC1

InChI 1/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3

InChI_3D 1S/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3

AuxInfo 1/0/N:23,14,15,1,4,7,26,2,3,5,6,25,16,17,18,19,20,21,8,24,22,10,9,11,12,13,28,27,29,30/E:(2,3)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;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;/rC:-.8697,5.5117,0;2.709,-4.5792,0;1.0792,-3.9842,0;-.8653,4.5117,0;2.3643,-5.5234,0;.7345,-4.9284,0;.0001,6.0156,0;.8698,4.5143,0;2.0647,-3.8144,0;0,4.0104,0;1.3753,-5.7029,0;.8743,5.5194,0;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;;1.7381,7.0207,0;0,3.0104,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;1.7396,6.0207,0;-1.3034,5.7604,0;3.2014,-4.4921,0;.7588,-3.6004,0;-1.298,4.261,0;2.6865,-5.9058,0;.2418,-5.0133,0;-.0021,6.5156,0;1.3024,4.2636,0;-.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;2.2381,7.0214,0;1.2381,7.0199,0;1.7374,7.5207,0;.5,3.0104,0;-.5,3.0104,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;

Duplicates CHEMBL106582_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p0.sdf

Formula	C₂₆H₃₄N₂O₂
MW	406.57
InChIKey	QIYSGMVMTHKIMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.1734
PSA	32.78
MR	130.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.74873
PM7_Total_Energy_ev	-4615.0406
PM7_Electronic_Energy_ev	-39281.87709
PM7_Dipole_Debye	7.0509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	465.39
PM7_COSMO_Volue_cubic_ang	526.88
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	1.977331815959917
OPENEYE_Name	3-[1-[(3-methoxyphenyl)methyl]-4-piperidyl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one
SMILES	c1cc(cc(c1)OC)CN2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4
Canonical_SMILES	COc1cccc(c1)CN1CCC(CC1)CCC(=O)c1ccc(cc1)N1CCCC1
InChI	1/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3
InChI_3D	1S/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3
AuxInfo	1/0/N:23,14,15,1,4,7,26,2,3,5,6,25,16,17,18,19,20,21,8,24,22,10,9,11,12,13,28,27,29,30/E:(2,3)(8,9)(10,11)(13,14)(15,16)(17,18)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;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;/rC:-.8697,5.5117,0;2.709,-4.5792,0;1.0792,-3.9842,0;-.8653,4.5117,0;2.3643,-5.5234,0;.7345,-4.9284,0;.0001,6.0156,0;.8698,4.5143,0;2.0647,-3.8144,0;0,4.0104,0;1.3753,-5.7029,0;.8743,5.5194,0;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;;1.7381,7.0207,0;0,3.0104,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;1.7396,6.0207,0;-1.3034,5.7604,0;3.2014,-4.4921,0;.7588,-3.6004,0;-1.298,4.261,0;2.6865,-5.9058,0;.2418,-5.0133,0;-.0021,6.5156,0;1.3024,4.2636,0;-.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;2.2381,7.0214,0;1.2381,7.0199,0;1.7374,7.5207,0;.5,3.0104,0;-.5,3.0104,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;
Duplicates	CHEMBL106582_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p0.sdf