CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183483_p0 (98295)

Formula C₂₃H₂₉FN₂O

MW 368.49

InChIKey OZDOSQNUJIXEOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

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 4.78

logP 4.4597

PSA 23.55

MR 113.254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.83938

PM7_Total_Energy_ev -4349.75853

PM7_Electronic_Energy_ev -35978.05475

PM7_Dipole_Debye 6.40797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 407.17

PM7_COSMO_Volue_cubic_ang 477.85

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.228832775065289

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

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

Canonical_SMILES Fc1ccc(cc1)N(C(=O)C(C)C)C1CCN(CC1)CCc1ccccc1

InChI 1/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3

InChI_3D 1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,8,9,6,7,21,14,15,22,16,17,23,10,12,11,18,13,27,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s21;s13s19s20;s16s17s22;s11s13s18;d13;s12;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;/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;;3.5173,-1.2936,0;3.3926,-2.7023,0;0,4.0104,0;0,3.0104,0;2.7506,-1.9356,0;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;3.8383,-1.6769,0;3.1962,-.9103,0;3.9006,-.9726,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.3673,-2.2567,0;

Duplicates ChEBI183483_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p0.sdf

Formula	C₂₃H₂₉FN₂O
MW	368.49
InChIKey	OZDOSQNUJIXEOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
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	4.78
logP	4.4597
PSA	23.55
MR	113.254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.83938
PM7_Total_Energy_ev	-4349.75853
PM7_Electronic_Energy_ev	-35978.05475
PM7_Dipole_Debye	6.40797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	407.17
PM7_COSMO_Volue_cubic_ang	477.85
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.228832775065289
OPENEYE_Name	~{N}-(4-fluorophenyl)-2-methyl-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)F)C(=O)C(C)C
Canonical_SMILES	Fc1ccc(cc1)N(C(=O)C(C)C)C1CCN(CC1)CCc1ccccc1
InChI	1/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3
InChI_3D	1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,8,9,6,7,21,14,15,22,16,17,23,10,12,11,18,13,27,24,25,26/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;;s10;s21;s13s19s20;s16s17s22;s11s13s18;d13;s12;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;/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;;3.5173,-1.2936,0;3.3926,-2.7023,0;0,4.0104,0;0,3.0104,0;2.7506,-1.9356,0;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;3.8383,-1.6769,0;3.1962,-.9103,0;3.9006,-.9726,0;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;2.3673,-2.2567,0;
Duplicates	ChEBI183483_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183483_p0.sdf