CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100455_s0_p7 (475)

Formula C₂₁H₂₆F₂NO₂

MW 362.44

InChIKey QZKLNOJGEMHCSL-MWIFMUDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.3314

PSA 33.9

MR 102.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.79118

PM7_Total_Energy_ev -4631.93691

PM7_Electronic_Energy_ev -35587.61702

PM7_Dipole_Debye 10.91175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.072

PM7_LUMO_Energy_ev -3.507

PM7_COSMO_Area_square_ang 379.95

PM7_COSMO_Volue_cubic_ang 450.59

PM7_Electron_Affinity_ev 3.507

PM7_Ionization_Energy_ev 12.072

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -7.7895

PM7_Electronigativity_ev 7.7895

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 7.084216024518389

OPENEYE_Name (~{S})-[1-[3-(4-fluorophenoxy)propyl]piperidin-1-ium-4-yl]-(4-fluorophenyl)methanol

SMILES c1cc(ccc1C(C2CC[NH+](CC2)CCCOc3ccc(cc3)F)O)F

Canonical_SMILES Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)O

InChI 1/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/p+1/fC21H26F2NO2/h24H/q+1

InChI_3D 1S/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/p+1/t21-/m1/s1

AuxInfo 1/1/N:18,1,2,5,6,7,8,3,4,13,14,19,15,16,20,9,17,11,12,10,21,25,26,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;s18;s18;s9s17;s15s16s19;s21;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.3668,7.3464,0;-1.7352,6.7562,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.7656,-2.1083,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;.3569,-1.9837,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-1.6962,9.4143,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.8589,7.2579,0;-1.4136,6.3733,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;-.1128,-1.8122,0;.3221,2.3928,0;

Duplicates CHEMBL100455_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.sdf

Formula	C₂₁H₂₆F₂NO₂
MW	362.44
InChIKey	QZKLNOJGEMHCSL-MWIFMUDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.3314
PSA	33.9
MR	102.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.79118
PM7_Total_Energy_ev	-4631.93691
PM7_Electronic_Energy_ev	-35587.61702
PM7_Dipole_Debye	10.91175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.072
PM7_LUMO_Energy_ev	-3.507
PM7_COSMO_Area_square_ang	379.95
PM7_COSMO_Volue_cubic_ang	450.59
PM7_Electron_Affinity_ev	3.507
PM7_Ionization_Energy_ev	12.072
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-7.7895
PM7_Electronigativity_ev	7.7895
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	7.084216024518389
OPENEYE_Name	(~{S})-[1-[3-(4-fluorophenoxy)propyl]piperidin-1-ium-4-yl]-(4-fluorophenyl)methanol
SMILES	c1cc(ccc1C(C2CC[NH+](CC2)CCCOc3ccc(cc3)F)O)F
Canonical_SMILES	Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)O
InChI	1/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/p+1/fC21H26F2NO2/h24H/q+1
InChI_3D	1S/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/p+1/t21-/m1/s1
AuxInfo	1/1/N:18,1,2,5,6,7,8,3,4,13,14,19,15,16,20,9,17,11,12,10,21,25,26,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;s18;s18;s9s17;s15s16s19;s21;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.3668,7.3464,0;-1.7352,6.7562,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.7656,-2.1083,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;.3569,-1.9837,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-1.6962,9.4143,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.8589,7.2579,0;-1.4136,6.3733,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;-.1128,-1.8122,0;.3221,2.3928,0;
Duplicates	CHEMBL100455_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.sdf