CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104625_p0 (4805)

Formula C₂₁H₂₆FNO

MW 327.44

InChIKey MJFXQINBAMQTEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.1402

PSA 23.47

MR 100.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.11421

PM7_Total_Energy_ev -3877.37916

PM7_Electronic_Energy_ev -30407.37812

PM7_Dipole_Debye 4.37438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 360.95

PM7_COSMO_Volue_cubic_ang 430.18

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.0902374011299436

OPENEYE_Name (1~{R},2~{S})-2-(4-benzyl-1-piperidyl)-1-(4-fluorophenyl)propan-1-ol

SMILES c1ccc(cc1)CC2CCN(CC2)C(C)C(c3ccc(cc3)F)O

Canonical_SMILES Fc1ccc(cc1)[C@H]([C@@H](N1CC[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

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/t16-,21-/m0/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.7656,-2.1083,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;1,4.7604,0;5.0104,3.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;0,4.2604,0;.567,5.0104,0;

Duplicates CHEMBL104625_p0;CHEMBL323338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p0.sdf

Formula	C₂₁H₂₆FNO
MW	327.44
InChIKey	MJFXQINBAMQTEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.1402
PSA	23.47
MR	100.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.11421
PM7_Total_Energy_ev	-3877.37916
PM7_Electronic_Energy_ev	-30407.37812
PM7_Dipole_Debye	4.37438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	360.95
PM7_COSMO_Volue_cubic_ang	430.18
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.0902374011299436
OPENEYE_Name	(1~{R},2~{S})-2-(4-benzyl-1-piperidyl)-1-(4-fluorophenyl)propan-1-ol
SMILES	c1ccc(cc1)CC2CCN(CC2)C(C)C(c3ccc(cc3)F)O
Canonical_SMILES	Fc1ccc(cc1)[C@H]([C@@H](N1CC[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
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/t16-,21-/m0/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.7656,-2.1083,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1.1236,-1.3417,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;1,4.7604,0;5.0104,3.7604,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;.7402,-1.6627,0;1.5069,-1.0206,0;1,3.2604,0;0,4.2604,0;.567,5.0104,0;
Duplicates	CHEMBL104625_p0;CHEMBL323338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104625_p0.sdf