CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106528_p0 (6891)

Formula C₂₆H₃₄N₂O₂

MW 406.57

InChIKey YQAPDOAFCONOJZ-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 -33.7389

PM7_Total_Energy_ev -4614.90992

PM7_Electronic_Energy_ev -39970.90622

PM7_Dipole_Debye 7.61038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 455.59

PM7_COSMO_Volue_cubic_ang 530.42

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.059

PM7_Electronigativity_ev 4.059

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.0146100513573

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

SMILES c1ccc(c(c1)CN2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4)OC

Canonical_SMILES COc1ccccc1CN1CCC(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

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

AuxInfo 1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8721,6.2605,0;.0089,6.7655,0;2.709,-4.5792,0;1.0792,-3.9842,0;.872,5.2604,0;2.3643,-5.5234,0;.7345,-4.9284,0;-.8631,6.2655,0;2.0647,-3.8144,0;0,4.7604,0;1.3753,-5.7029,0;-.872,5.2604,0;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;;-1.7424,3.763,0;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;-1.7395,4.763,0;1.3058,6.5092,0;.0111,7.2655,0;3.2014,-4.4921,0;.7588,-3.6004,0;1.3046,5.0098,0;2.6865,-5.9058,0;.2418,-5.0133,0;-1.2946,6.5181,0;-.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;-1.2424,3.7615,0;-2.2424,3.7644,0;-1.7439,3.263,0;-.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 CHEMBL106528_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p0.sdf

Formula	C₂₆H₃₄N₂O₂
MW	406.57
InChIKey	YQAPDOAFCONOJZ-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	-33.7389
PM7_Total_Energy_ev	-4614.90992
PM7_Electronic_Energy_ev	-39970.90622
PM7_Dipole_Debye	7.61038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	455.59
PM7_COSMO_Volue_cubic_ang	530.42
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.059
PM7_Electronigativity_ev	4.059
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.0146100513573
OPENEYE_Name	3-[1-[(2-methoxyphenyl)methyl]-4-piperidyl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one
SMILES	c1ccc(c(c1)CN2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4)OC
Canonical_SMILES	COc1ccccc1CN1CCC(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
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
AuxInfo	1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8721,6.2605,0;.0089,6.7655,0;2.709,-4.5792,0;1.0792,-3.9842,0;.872,5.2604,0;2.3643,-5.5234,0;.7345,-4.9284,0;-.8631,6.2655,0;2.0647,-3.8144,0;0,4.7604,0;1.3753,-5.7029,0;-.872,5.2604,0;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;;-1.7424,3.763,0;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;-1.7395,4.763,0;1.3058,6.5092,0;.0111,7.2655,0;3.2014,-4.4921,0;.7588,-3.6004,0;1.3046,5.0098,0;2.6865,-5.9058,0;.2418,-5.0133,0;-1.2946,6.5181,0;-.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;-1.2424,3.7615,0;-2.2424,3.7644,0;-1.7439,3.263,0;-.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	CHEMBL106528_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106528_p0.sdf