CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102659_p0 (2799)

Formula C₂₀H₂₅NO

MW 295.42

InChIKey HRBKFQYSVXXYDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.958

PSA 12.47

MR 95.767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.95518

PM7_Total_Energy_ev -3274.91871

PM7_Electronic_Energy_ev -24639.59957

PM7_Dipole_Debye 1.49745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 354.55

PM7_COSMO_Volue_cubic_ang 391.52

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 9.06

PM7_Global_Hardness_ev 4.53

PM7_Global_Softness_ev 0.22075055187637968

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.1325

PM7_Electrophilicity_ev 2.0694150110375276

OPENEYE_Name 4-benzyl-1-(2-phenoxyethyl)piperidine

SMILES c1ccc(cc1)CC2CCN(CC2)CCOc3ccccc3

Canonical_SMILES c1ccc(cc1)OCCN1CCC(CC1)Cc1ccccc1

InChI 1/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2

InChI_3D 1S/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,20,18,11,17,12,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;s11s17;;s19;s15s16s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;/rC:3.0564,-3.6496,0;2.6071,6.5156,0;2.0719,-3.8252,0;3.4021,-2.7112,0;2.61,5.5156,0;1.7425,7.0181,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7395,5.013,0;.872,6.5155,0;1.7656,-2.1083,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;3.3774,-4.033,0;3.0401,6.7656,0;1.9011,-4.2951,0;3.8947,-2.6256,0;3.0434,5.2662,0;1.7432,7.5181,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.7409,4.513,0;.4397,6.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates CHEMBL102659_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p0.sdf

Formula	C₂₀H₂₅NO
MW	295.42
InChIKey	HRBKFQYSVXXYDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.958
PSA	12.47
MR	95.767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.95518
PM7_Total_Energy_ev	-3274.91871
PM7_Electronic_Energy_ev	-24639.59957
PM7_Dipole_Debye	1.49745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	354.55
PM7_COSMO_Volue_cubic_ang	391.52
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	9.06
PM7_Global_Hardness_ev	4.53
PM7_Global_Softness_ev	0.22075055187637968
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.1325
PM7_Electrophilicity_ev	2.0694150110375276
OPENEYE_Name	4-benzyl-1-(2-phenoxyethyl)piperidine
SMILES	c1ccc(cc1)CC2CCN(CC2)CCOc3ccccc3
Canonical_SMILES	c1ccc(cc1)OCCN1CCC(CC1)Cc1ccccc1
InChI	1/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2
InChI_3D	1S/C20H25NO/c1-3-7-18(8-4-1)17-19-11-13-21(14-12-19)15-16-22-20-9-5-2-6-10-20/h1-10,19H,11-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,15,16,19,20,18,11,17,12,21,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s13s14;s11s17;;s19;s15s16s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;/rC:3.0564,-3.6496,0;2.6071,6.5156,0;2.0719,-3.8252,0;3.4021,-2.7112,0;2.61,5.5156,0;1.7425,7.0181,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7395,5.013,0;.872,6.5155,0;1.7656,-2.1083,0;.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;3.3774,-4.033,0;3.0401,6.7656,0;1.9011,-4.2951,0;3.8947,-2.6256,0;3.0434,5.2662,0;1.7432,7.5181,0;.9343,-3.1423,0;2.9295,-1.4714,0;1.7409,4.513,0;.4397,6.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	CHEMBL102659_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102659_p0.sdf