CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110530_p0 (11388)

Formula C₂₇H₃₁FN₂

MW 402.56

InChIKey QWEUHAMEWHLOTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 6.1358

PSA 15.27

MR 126.295

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.27382

PM7_Total_Energy_ev -4571.9746

PM7_Electronic_Energy_ev -38936.02218

PM7_Dipole_Debye 4.37881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 455.27

PM7_COSMO_Volue_cubic_ang 527.68

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 2.242980349220794

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

SMILES c1ccc(cc1)C(c2ccccc2)NCCC3CCN(CC3)Cc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)CN1CCC(CC1)CCNC(c1ccccc1)c1ccccc1

InChI 1/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2

InChI_3D 1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,19,20,26,21,22,24,23,15,16,17,18,27,30,29,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;s15;s23;s25;s16s17;s21s22s24;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:.7752,-7.3467,0;5.5971,-5.1039,0;1.7607,-7.1769,0;.1309,-6.5819,0;5.4273,-4.1184,0;4.8323,-5.7482,0;2.1054,-6.2326,0;.4756,-5.6377,0;4.483,-3.7737,0;3.888,-5.4035,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;1.4646,-5.4582,0;3.7086,-4.4145,0;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;2.0647,-3.8144,0;0,2.0104,0;2.4077,-2.875,0;0,7.0208,0;.6037,-7.8164,0;6.0668,-5.2754,0;2.0812,-7.5607,0;-.3615,-6.669,0;5.8111,-3.7979,0;4.9194,-6.2406,0;2.5981,-6.1478,0;.1535,-5.2553,0;4.3981,-3.281,0;3.5057,-5.7256,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5951,-3.6429,0;2.9002,-2.7886,0;

Duplicates CHEMBL110530_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p0.sdf

Formula	C₂₇H₃₁FN₂
MW	402.56
InChIKey	QWEUHAMEWHLOTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	6.1358
PSA	15.27
MR	126.295
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.27382
PM7_Total_Energy_ev	-4571.9746
PM7_Electronic_Energy_ev	-38936.02218
PM7_Dipole_Debye	4.37881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	455.27
PM7_COSMO_Volue_cubic_ang	527.68
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	2.242980349220794
OPENEYE_Name	~{N}-benzhydryl-2-[1-[(4-fluorophenyl)methyl]-4-piperidyl]ethanamine
SMILES	c1ccc(cc1)C(c2ccccc2)NCCC3CCN(CC3)Cc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)CN1CCC(CC1)CCNC(c1ccccc1)c1ccccc1
InChI	1/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2
InChI_3D	1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,19,20,26,21,22,24,23,15,16,17,18,27,30,29,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;s15;s23;s25;s16s17;s21s22s24;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:.7752,-7.3467,0;5.5971,-5.1039,0;1.7607,-7.1769,0;.1309,-6.5819,0;5.4273,-4.1184,0;4.8323,-5.7482,0;2.1054,-6.2326,0;.4756,-5.6377,0;4.483,-3.7737,0;3.888,-5.4035,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;1.4646,-5.4582,0;3.7086,-4.4145,0;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;1.7656,-2.1083,0;2.0647,-3.8144,0;0,2.0104,0;2.4077,-2.875,0;0,7.0208,0;.6037,-7.8164,0;6.0668,-5.2754,0;2.0812,-7.5607,0;-.3615,-6.669,0;5.8111,-3.7979,0;4.9194,-6.2406,0;2.5981,-6.1478,0;.1535,-5.2553,0;4.3981,-3.281,0;3.5057,-5.7256,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-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;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5951,-3.6429,0;2.9002,-2.7886,0;
Duplicates	CHEMBL110530_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p0.sdf