CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110627_p0 (11491)

Formula C₂₅H₃₂N₂O

MW 376.54

InChIKey QRNKSUZCQSSQTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 5.1648

PSA 23.55

MR 124.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.65642

PM7_Total_Energy_ev -4170.14313

PM7_Electronic_Energy_ev -34790.85645

PM7_Dipole_Debye 7.251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.138

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 436.16

PM7_COSMO_Volue_cubic_ang 492.6

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 8.138

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.048

PM7_Electronigativity_ev 4.048

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.00321564792176

OPENEYE_Name 3-(1-benzyl-4-piperidyl)-1-(4-pyrrolidin-1-ylphenyl)propan-1-one

SMILES c1ccc(cc1)CN2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4

Canonical_SMILES O=C(c1ccc(cc1)N1CCCC1)CCC1CCN(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

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

AuxInfo 1/0/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;2.709,-4.5792,0;1.0792,-3.9842,0;.8675,4.5181,0;-.8675,4.5181,0;2.3643,-5.5234,0;.7345,-4.9284,0;2.0647,-3.8144,0;0,4.0104,0;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;;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;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.2014,-4.4921,0;.7588,-3.6004,0;1.3012,4.2694,0;-1.3012,4.2694,0;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;.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 CHEMBL110627_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p0.sdf

Formula	C₂₅H₃₂N₂O
MW	376.54
InChIKey	QRNKSUZCQSSQTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	5.1648
PSA	23.55
MR	124.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.65642
PM7_Total_Energy_ev	-4170.14313
PM7_Electronic_Energy_ev	-34790.85645
PM7_Dipole_Debye	7.251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.138
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	436.16
PM7_COSMO_Volue_cubic_ang	492.6
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	8.138
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.048
PM7_Electronigativity_ev	4.048
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.00321564792176
OPENEYE_Name	3-(1-benzyl-4-piperidyl)-1-(4-pyrrolidin-1-ylphenyl)propan-1-one
SMILES	c1ccc(cc1)CN2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4
Canonical_SMILES	O=C(c1ccc(cc1)N1CCCC1)CCC1CCN(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
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
AuxInfo	1/0/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;2.709,-4.5792,0;1.0792,-3.9842,0;.8675,4.5181,0;-.8675,4.5181,0;2.3643,-5.5234,0;.7345,-4.9284,0;2.0647,-3.8144,0;0,4.0104,0;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;;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;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.2014,-4.4921,0;.7588,-3.6004,0;1.3012,4.2694,0;-1.3012,4.2694,0;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;.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	CHEMBL110627_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110627_p0.sdf