CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104625_p7 (4806)

Formula C₂₁H₂₇FNO

MW 328.45

InChIKey MJFXQINBAMQTEC-MAQYEZOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.3544

PSA 24.67

MR 101.131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.04386

PM7_Total_Energy_ev -3884.81612

PM7_Electronic_Energy_ev -31155.57553

PM7_Dipole_Debye 5.75283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 357.3

PM7_COSMO_Volue_cubic_ang 431.52

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -7.8005

PM7_Electronigativity_ev 7.8005

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 7.412327963211109

OPENEYE_Name (1~{R},2~{S})-2-(4-benzylpiperidin-1-ium-1-yl)-1-(4-fluorophenyl)propan-1-ol

SMILES c1ccc(cc1)CC2CC[NH+](CC2)C(C)C(c3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)[C@H]([C@@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C)O

InChI 1/C21H26FNO/c1-16(21(24)19-7-9-20(22)10-8-19)23-13-11-18(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,18,21,24H,11-15H2,1H3/p+1/fC21H27FNO/h23H/q+1

InChI_3D 1S/C21H26FNO/c1-16(21(24)19-7-9-20(22)10-8-19)23-13-11-18(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,18,21,24H,11-15H2,1H3/p+1/t16-,21-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,17,11,12,20,24,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s23;s22;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.5366,3.4692,0;-4.3557,7.1806,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL104625_p7;CHEMBL323338_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p7.sdf

Formula	C₂₁H₂₇FNO
MW	328.45
InChIKey	MJFXQINBAMQTEC-MAQYEZOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.3544
PSA	24.67
MR	101.131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.04386
PM7_Total_Energy_ev	-3884.81612
PM7_Electronic_Energy_ev	-31155.57553
PM7_Dipole_Debye	5.75283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	357.3
PM7_COSMO_Volue_cubic_ang	431.52
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-7.8005
PM7_Electronigativity_ev	7.8005
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	7.412327963211109
OPENEYE_Name	(1~{R},2~{S})-2-(4-benzylpiperidin-1-ium-1-yl)-1-(4-fluorophenyl)propan-1-ol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)C(C)C(c3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)[C@H]([C@@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C)O
InChI	1/C21H26FNO/c1-16(21(24)19-7-9-20(22)10-8-19)23-13-11-18(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,18,21,24H,11-15H2,1H3/p+1/fC21H27FNO/h23H/q+1
InChI_3D	1S/C21H26FNO/c1-16(21(24)19-7-9-20(22)10-8-19)23-13-11-18(12-14-23)15-17-5-3-2-4-6-17/h2-10,16,18,21,24H,11-15H2,1H3/p+1/t16-,21-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,19,21,10,17,11,12,20,24,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10s17;s11;s18s20;s15s16s21;s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s23;s22;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;1.7656,-2.1083,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.5366,3.4692,0;-4.3557,7.1806,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;.7402,-1.6627,0;1.5069,-1.0206,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL104625_p7;CHEMBL323338_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p7.sdf