CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183351_p0 (98162)

Formula C₂₄H₃₂N₂O₂

MW 380.53

InChIKey FNVSEQCPMXWQKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.4733

PSA 32.78

MR 119.788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.36707

PM7_Total_Energy_ev -4342.6552

PM7_Electronic_Energy_ev -37419.90546

PM7_Dipole_Debye 5.02578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 436.43

PM7_COSMO_Volue_cubic_ang 497.56

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.3062725968436153

OPENEYE_Name ~{N}-(4-methoxyphenyl)-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)N(c1ccc(cc1)OC)C1CCN(CC1)CCc1ccccc1

InChI 1/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3

InChI_3D 1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3

AuxInfo 1/0/N:19,20,23,1,2,3,22,4,5,6,7,8,9,21,14,15,24,16,17,10,11,18,12,13,25,26,27,28/E:(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s13;s19s22;s21;s16s17s24;s11s13s18;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;0,5.0104,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;.1331,-6.5801,0;0,4.0104,0;2.7506,-1.9356,0;3.3926,-2.7023,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5165,-6.259,0;-.2502,-6.9011,0;.4542,-6.9634,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI183351_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p0.sdf

Formula	C₂₄H₃₂N₂O₂
MW	380.53
InChIKey	FNVSEQCPMXWQKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.4733
PSA	32.78
MR	119.788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.36707
PM7_Total_Energy_ev	-4342.6552
PM7_Electronic_Energy_ev	-37419.90546
PM7_Dipole_Debye	5.02578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	436.43
PM7_COSMO_Volue_cubic_ang	497.56
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.3062725968436153
OPENEYE_Name	~{N}-(4-methoxyphenyl)-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)N(c1ccc(cc1)OC)C1CCN(CC1)CCc1ccccc1
InChI	1/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3
InChI_3D	1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3
AuxInfo	1/0/N:19,20,23,1,2,3,22,4,5,6,7,8,9,21,14,15,24,16,17,10,11,18,12,13,25,26,27,28/E:(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s13;s19s22;s21;s16s17s24;s11s13s18;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;0,5.0104,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.0347,-3.469,0;.1331,-6.5801,0;0,4.0104,0;2.7506,-1.9356,0;3.3926,-2.7023,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;3.6514,-3.79,0;4.418,-3.1479,0;4.3557,-3.8523,0;.5165,-6.259,0;-.2502,-6.9011,0;.4542,-6.9634,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;3.776,-2.3813,0;3.0093,-3.0233,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI183351_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183351_p0.sdf