CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108120_p7 (8684)

Formula C₂₀H₂₅FNO₃

MW 346.42

InChIKey PXUTUTKDDLTXPU-QMGGEECANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.0889

PSA 65.13

MR 99.3913

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.61636

PM7_Total_Energy_ev -4325.50724

PM7_Electronic_Energy_ev -33639.72207

PM7_Dipole_Debye 6.39308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.222

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 357.66

PM7_COSMO_Volue_cubic_ang 424.71

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 12.222

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -7.917

PM7_Electronigativity_ev 7.917

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 7.2797780487804875

OPENEYE_Name 4-(4-fluorophenyl)-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-1-ium-4-ol

SMILES c1cc(ccc1C2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O)F

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)F)C)O

InChI 1/C20H24FNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3/p+1/fC20H25FNO3/h22H/q+1

InChI_3D 1S/C20H24FNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3/p+1/t14-,19+/m0/s1

AuxInfo 1/1/N:18,3,4,1,2,7,8,5,6,13,14,15,16,20,10,9,12,11,19,17,25,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s10;s18s19;s15s16s20;s11;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s24;s21;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL108120_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108120_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108120_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108120_p7.sdf

Formula	C₂₀H₂₅FNO₃
MW	346.42
InChIKey	PXUTUTKDDLTXPU-QMGGEECANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.0889
PSA	65.13
MR	99.3913
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.61636
PM7_Total_Energy_ev	-4325.50724
PM7_Electronic_Energy_ev	-33639.72207
PM7_Dipole_Debye	6.39308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.222
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	357.66
PM7_COSMO_Volue_cubic_ang	424.71
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	12.222
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-7.917
PM7_Electronigativity_ev	7.917
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	7.2797780487804875
OPENEYE_Name	4-(4-fluorophenyl)-1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O)F
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@](CC1)(O)c1ccc(cc1)F)C)O
InChI	1/C20H24FNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3/p+1/fC20H25FNO3/h22H/q+1
InChI_3D	1S/C20H24FNO3/c1-14(19(24)15-2-8-18(23)9-3-15)22-12-10-20(25,11-13-22)16-4-6-17(21)7-5-16/h2-9,14,19,23-25H,10-13H2,1H3/p+1/t14-,19+/m0/s1
AuxInfo	1/1/N:18,3,4,1,2,7,8,5,6,13,14,15,16,20,10,9,12,11,19,17,25,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;;s10;s18s19;s15s16s20;s11;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;s24;s21;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-1.6161,-1.2553,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL108120_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108120_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108120_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108120_p7.sdf