CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186423_p0 (2528275)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey QOHQCOIBQCEEGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

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 4.28

logP 4.0702

PSA 23.55

MR 111.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.6268

PM7_Total_Energy_ev -3897.64326

PM7_Electronic_Energy_ev -33376.15606

PM7_Dipole_Debye 5.15706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.068

PM7_COSMO_Area_square_ang 401.75

PM7_COSMO_Volue_cubic_ang 467.57

PM7_Electron_Affinity_ev 0.068

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.178797802393081

OPENEYE_Name ~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)Cc3ccccc3

Canonical_SMILES CCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1

InChI 1/C23H30N2O/c1-2-23(26)25(19-21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3

InChI_3D 1S/C23H30N2O/c1-2-23(26)25(19-21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3

AuxInfo 1/0/N:19,22,1,2,3,4,5,6,7,8,9,10,20,14,15,23,16,17,21,11,12,18,13,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s16s17s23;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;s23;s23;/rC:0,7.0208,0;5.0737,-.6491,0;.8675,6.5233,0;-.8675,6.5233,0;4.7335,-1.5895,0;4.4339,.1195,0;.8675,5.5181,0;-.8675,5.5181,0;3.7434,-1.7631,0;3.4438,-.0541,0;0,5.0104,0;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;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,7.5208,0;5.5662,-.5627,0;1.3001,6.7739,0;-1.3002,6.7739,0;5.0551,-1.9723,0;4.606,.5889,0;1.3012,5.2694,0;-1.3012,5.2694,0;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;.5,4.0104,0;-.5,4.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5186423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p0.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	QOHQCOIBQCEEGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
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	4.28
logP	4.0702
PSA	23.55
MR	111.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.6268
PM7_Total_Energy_ev	-3897.64326
PM7_Electronic_Energy_ev	-33376.15606
PM7_Dipole_Debye	5.15706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.068
PM7_COSMO_Area_square_ang	401.75
PM7_COSMO_Volue_cubic_ang	467.57
PM7_Electron_Affinity_ev	0.068
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.178797802393081
OPENEYE_Name	~{N}-benzyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CC)Cc3ccccc3
Canonical_SMILES	CCC(=O)N(C1CCN(CC1)CCc1ccccc1)Cc1ccccc1
InChI	1/C23H30N2O/c1-2-23(26)25(19-21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3
InChI_3D	1S/C23H30N2O/c1-2-23(26)25(19-21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,22H,2,13-19H2,1H3
AuxInfo	1/0/N:19,22,1,2,3,4,5,6,7,8,9,10,20,14,15,23,16,17,21,11,12,18,13,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s11;s12;s13s19;s20;s16s17s23;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;s23;s23;/rC:0,7.0208,0;5.0737,-.6491,0;.8675,6.5233,0;-.8675,6.5233,0;4.7335,-1.5895,0;4.4339,.1195,0;.8675,5.5181,0;-.8675,5.5181,0;3.7434,-1.7631,0;3.4438,-.0541,0;0,5.0104,0;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;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;0,7.5208,0;5.5662,-.5627,0;1.3001,6.7739,0;-1.3002,6.7739,0;5.0551,-1.9723,0;4.606,.5889,0;1.3012,5.2694,0;-1.3012,5.2694,0;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;.5,4.0104,0;-.5,4.0104,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5186423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186423_p0.sdf