CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198980_p0 (2541932)

Formula C₂₂H₂₈N₂O

MW 336.48

InChIKey UBXNIOQMIRVNIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

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 0

XLogP3 0

XLogP 4.19

logP 4.0277

PSA 23.55

MR 106.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.17093

PM7_Total_Energy_ev -3747.64773

PM7_Electronic_Energy_ev -31918.83906

PM7_Dipole_Debye 5.17116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 380.19

PM7_COSMO_Volue_cubic_ang 445.9

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.173782537067545

OPENEYE_Name ~{N}-benzyl-~{N}-(1-benzyl-4-piperidyl)propanamide

SMILES c1ccc(cc1)CN2CCC(CC2)N(C(=O)CC)Cc3ccccc3

Canonical_SMILES CCC(=O)N(C1CCN(CC1)Cc1ccccc1)Cc1ccccc1

InChI 1/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

InChI_3D 1S/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

AuxInfo 1/0/N:19,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,20,21,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s16s17s20;s13s18s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,6.0208,0;5.0737,-.6491,0;.8675,5.5233,0;-.8675,5.5233,0;4.7335,-1.5895,0;4.4339,.1195,0;.8675,4.5181,0;-.8675,4.5181,0;3.7434,-1.7631,0;3.4438,-.0541,0;0,4.0104,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;0,3.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,6.5208,0;5.5662,-.5627,0;1.3001,5.7739,0;-1.3002,5.7739,0;5.0551,-1.9723,0;4.606,.5889,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;.5,3.0104,0;-.5,3.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;

Duplicates CHEMBL5198980_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p0.sdf

Formula	C₂₂H₂₈N₂O
MW	336.48
InChIKey	UBXNIOQMIRVNIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
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	0
XLogP3	0
XLogP	4.19
logP	4.0277
PSA	23.55
MR	106.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.17093
PM7_Total_Energy_ev	-3747.64773
PM7_Electronic_Energy_ev	-31918.83906
PM7_Dipole_Debye	5.17116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	380.19
PM7_COSMO_Volue_cubic_ang	445.9
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.173782537067545
OPENEYE_Name	~{N}-benzyl-~{N}-(1-benzyl-4-piperidyl)propanamide
SMILES	c1ccc(cc1)CN2CCC(CC2)N(C(=O)CC)Cc3ccccc3
Canonical_SMILES	CCC(=O)N(C1CCN(CC1)Cc1ccccc1)Cc1ccccc1
InChI	1/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
InChI_3D	1S/C22H28N2O/c1-2-22(25)24(18-20-11-7-4-8-12-20)21-13-15-23(16-14-21)17-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
AuxInfo	1/0/N:19,22,1,2,3,4,5,6,7,8,9,10,14,15,16,17,20,21,11,12,18,13,23,24,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s16s17s20;s13s18s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,6.0208,0;5.0737,-.6491,0;.8675,5.5233,0;-.8675,5.5233,0;4.7335,-1.5895,0;4.4339,.1195,0;.8675,4.5181,0;-.8675,4.5181,0;3.7434,-1.7631,0;3.4438,-.0541,0;0,4.0104,0;3.0935,-.9963,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1893,-2.6264,0;0,3.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,6.5208,0;5.5662,-.5627,0;1.3001,5.7739,0;-1.3002,5.7739,0;5.0551,-1.9723,0;4.606,.5889,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.5733,-2.2332,0;3.1239,.3301,0;-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;-1.103,-3.1189,0;-1.2756,-2.1339,0;-1.6818,-2.7128,0;.5,3.0104,0;-.5,3.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;
Duplicates	CHEMBL5198980_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198980_p0.sdf