CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110627_p7 (11492)

Formula C₂₅H₃₃N₂O

MW 377.55

InChIKey QRNKSUZCQSSQTL-FFMYYJJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.379

PSA 24.75

MR 125.074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.20611

PM7_Total_Energy_ev -4177.75726

PM7_Electronic_Energy_ev -35229.3419

PM7_Dipole_Debye 17.26386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 437.62

PM7_COSMO_Volue_cubic_ang 496.81

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 5.917

PM7_Global_Hardness_ev 2.9585

PM7_Global_Softness_ev 0.33800912624640866

PM7_Chemical_Potential_ev -6.7295

PM7_Electronigativity_ev 6.7295

PM7_Back_Donation_Energy_ev -0.739625

PM7_Electrophilicity_ev 7.653569418624303

OPENEYE_Name 3-(1-benzylpiperidin-1-ium-4-yl)-1-(4-pyrrolidin-1-ylphenyl)propan-1-one

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4

Canonical_SMILES O=C(c1ccc(cc1)N1CCCC1)CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C25H32N2O/c28-25(23-9-11-24(12-10-23)27-16-4-5-17-27)13-8-21-14-18-26(19-15-21)20-22-6-2-1-3-7-22/h1-3,6-7,9-12,21H,4-5,8,13-20H2/p+1/fC25H33N2O/h26H/q+1

InChI_3D 1S/C25H32N2O/c28-25(23-9-11-24(12-10-23)27-16-4-5-17-27)13-8-21-14-18-26(19-15-21)20-22-6-2-1-3-7-22/h1-3,6-7,9-12,21H,4-5,8,13-20H2/p+1

AuxInfo 1/1/N:1,2,3,14,15,6,7,25,4,5,8,9,24,16,17,18,19,20,21,23,22,11,10,12,13,27,26,28/E:(2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;;;s14;s15;s16;s17;s16s17;s11;s13;s22s24;s12s18s19;s20s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.709,-4.5792,0;1.0792,-3.9842,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.3643,-5.5234,0;.7345,-4.9284,0;2.0647,-3.8144,0;-1.7718,4.1135,0;1.3753,-5.7029,0;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;;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.2014,-4.4921,0;.7588,-3.6004,0;-.9435,5.15,0;-2.9338,3.4732,0;2.6865,-5.9058,0;.2418,-5.0133,0;-.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;-.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 CHEMBL110627_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p7.sdf

Formula	C₂₅H₃₃N₂O
MW	377.55
InChIKey	QRNKSUZCQSSQTL-FFMYYJJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.379
PSA	24.75
MR	125.074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.20611
PM7_Total_Energy_ev	-4177.75726
PM7_Electronic_Energy_ev	-35229.3419
PM7_Dipole_Debye	17.26386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	437.62
PM7_COSMO_Volue_cubic_ang	496.81
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	5.917
PM7_Global_Hardness_ev	2.9585
PM7_Global_Softness_ev	0.33800912624640866
PM7_Chemical_Potential_ev	-6.7295
PM7_Electronigativity_ev	6.7295
PM7_Back_Donation_Energy_ev	-0.739625
PM7_Electrophilicity_ev	7.653569418624303
OPENEYE_Name	3-(1-benzylpiperidin-1-ium-4-yl)-1-(4-pyrrolidin-1-ylphenyl)propan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4
Canonical_SMILES	O=C(c1ccc(cc1)N1CCCC1)CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C25H32N2O/c28-25(23-9-11-24(12-10-23)27-16-4-5-17-27)13-8-21-14-18-26(19-15-21)20-22-6-2-1-3-7-22/h1-3,6-7,9-12,21H,4-5,8,13-20H2/p+1/fC25H33N2O/h26H/q+1
InChI_3D	1S/C25H32N2O/c28-25(23-9-11-24(12-10-23)27-16-4-5-17-27)13-8-21-14-18-26(19-15-21)20-22-6-2-1-3-7-22/h1-3,6-7,9-12,21H,4-5,8,13-20H2/p+1
AuxInfo	1/1/N:1,2,3,14,15,6,7,25,4,5,8,9,24,16,17,18,19,20,21,23,22,11,10,12,13,27,26,28/E:(2,3)(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;;;s14;s15;s16;s17;s16s17;s11;s13;s22s24;s12s18s19;s20s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.709,-4.5792,0;1.0792,-3.9842,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.3643,-5.5234,0;.7345,-4.9284,0;2.0647,-3.8144,0;-1.7718,4.1135,0;1.3753,-5.7029,0;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;;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.2014,-4.4921,0;.7588,-3.6004,0;-.9435,5.15,0;-2.9338,3.4732,0;2.6865,-5.9058,0;.2418,-5.0133,0;-.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;-.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	CHEMBL110627_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p7.sdf