CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101992_p7 (2143)

Formula C₂₁H₂₆F₂NO

MW 346.44

InChIKey YFBPOSTXEPVHBZ-QRLPULSPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.8405

PSA 13.67

MR 101.453

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.99994

PM7_Total_Energy_ev -4336.72364

PM7_Electronic_Energy_ev -32885.40967

PM7_Dipole_Debye 12.32127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.975

PM7_LUMO_Energy_ev -3.531

PM7_COSMO_Area_square_ang 373.55

PM7_COSMO_Volue_cubic_ang 440.28

PM7_Electron_Affinity_ev 3.531

PM7_Ionization_Energy_ev 11.975

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -7.753

PM7_Electronigativity_ev 7.753

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 7.11854677877783

OPENEYE_Name 1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidin-1-ium

SMILES c1cc(ccc1CC2CC[NH+](CC2)CCCOc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)F

InChI 1/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2/p+1/fC21H26F2NO/h24H/q+1

InChI_3D 1S/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2/p+1

AuxInfo 1/1/N:19,1,2,5,6,7,8,3,4,13,14,20,15,16,21,18,9,17,11,12,10,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s19;s19;s15s16s20;s10s21;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;s21;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;;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-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;.3221,2.3928,0;

Duplicates CHEMBL101992_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p7.sdf

Formula	C₂₁H₂₆F₂NO
MW	346.44
InChIKey	YFBPOSTXEPVHBZ-QRLPULSPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.8405
PSA	13.67
MR	101.453
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.99994
PM7_Total_Energy_ev	-4336.72364
PM7_Electronic_Energy_ev	-32885.40967
PM7_Dipole_Debye	12.32127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.975
PM7_LUMO_Energy_ev	-3.531
PM7_COSMO_Area_square_ang	373.55
PM7_COSMO_Volue_cubic_ang	440.28
PM7_Electron_Affinity_ev	3.531
PM7_Ionization_Energy_ev	11.975
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-7.753
PM7_Electronigativity_ev	7.753
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	7.11854677877783
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidin-1-ium
SMILES	c1cc(ccc1CC2CC[NH+](CC2)CCCOc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)Cc1ccc(cc1)F
InChI	1/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2/p+1/fC21H26F2NO/h24H/q+1
InChI_3D	1S/C21H25F2NO/c22-19-4-2-17(3-5-19)16-18-10-13-24(14-11-18)12-1-15-25-21-8-6-20(23)7-9-21/h2-9,18H,1,10-16H2/p+1
AuxInfo	1/1/N:19,1,2,5,6,7,8,3,4,13,14,20,15,16,21,18,9,17,11,12,10,24,25,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s19;s19;s15s16s20;s10s21;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;s21;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;;1.1236,-1.3417,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-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;.3221,2.3928,0;
Duplicates	CHEMBL101992_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101992_p7.sdf