CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100792_s0_p7 (833)

Formula C₂₁H₃₀FN₂O

MW 345.48

InChIKey BPHPPPLCTOOLKW-NYGYFSABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 2.286

PSA 27.91

MR 102.521

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.41445

PM7_Total_Energy_ev -4110.95531

PM7_Electronic_Energy_ev -34723.38945

PM7_Dipole_Debye 7.08715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.131

PM7_LUMO_Energy_ev -3.696

PM7_COSMO_Area_square_ang 366.61

PM7_COSMO_Volue_cubic_ang 472.36

PM7_Electron_Affinity_ev 3.696

PM7_Ionization_Energy_ev 12.131

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -7.9135

PM7_Electronigativity_ev 7.9135

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 7.4242421161825725

OPENEYE_Name (~{S})-2-[benzyl(methyl)amino]ethyl-[(4~{S})-4-(4-fluorophenyl)-4-hydroxy-butyl]-methyl-ammonium

SMILES c1ccc(cc1)CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)O

Canonical_SMILES C[N@H+](CCN(Cc1ccccc1)C)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3/p+1/fC21H30FN2O/h23H/q+1

InChI_3D 1S/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:14,13,1,2,3,16,4,5,17,6,7,8,9,18,20,19,15,10,11,12,21,25,23,22,24/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;;s16;s16;;s19;s11s17;s13s15s19;s14s18s20;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.7928,7.5079,0;6.9253,9.0104,0;8.6633,8.0105,0;7.7958,9.513,0;0,2.0104,0;6.9282,8.0104,0;8.6693,9.0156,0;-.866,4.5104,0;3.0981,4.6444,0;0,3.0104,0;4.3301,6.5104,0;5.1962,7.0104,0;3.4641,6.0104,0;.866,4.5104,0;1.732,5.0104,0;6.0622,7.5104,0;0,4.0104,0;2.5981,5.5104,0;5.5622,8.3764,0;9.5353,9.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7921,7.0079,0;6.4919,9.2598,0;9.0956,7.7592,0;7.7944,10.013,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;2.6651,4.3944,0;3.5311,4.8944,0;3.3481,4.2114,0;.5,3.0104,0;-.5,3.0104,0;4.0801,6.9434,0;4.5801,6.0774,0;5.4462,6.5774,0;4.9462,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;1.482,5.4434,0;6.3122,7.0774,0;5.0622,8.3764,0;2.3481,5.9434,0;

Duplicates CHEMBL100792_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p7.sdf

Formula	C₂₁H₃₀FN₂O
MW	345.48
InChIKey	BPHPPPLCTOOLKW-NYGYFSABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	2.286
PSA	27.91
MR	102.521
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.41445
PM7_Total_Energy_ev	-4110.95531
PM7_Electronic_Energy_ev	-34723.38945
PM7_Dipole_Debye	7.08715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.131
PM7_LUMO_Energy_ev	-3.696
PM7_COSMO_Area_square_ang	366.61
PM7_COSMO_Volue_cubic_ang	472.36
PM7_Electron_Affinity_ev	3.696
PM7_Ionization_Energy_ev	12.131
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-7.9135
PM7_Electronigativity_ev	7.9135
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	7.4242421161825725
OPENEYE_Name	(~{S})-2-[benzyl(methyl)amino]ethyl-[(4~{S})-4-(4-fluorophenyl)-4-hydroxy-butyl]-methyl-ammonium
SMILES	c1ccc(cc1)CN(C)CC[NH+](C)CCCC(c2ccc(cc2)F)O
Canonical_SMILES	C[N@H+](CCN(Cc1ccccc1)C)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3/p+1/fC21H30FN2O/h23H/q+1
InChI_3D	1S/C21H29FN2O/c1-23(15-16-24(2)17-18-7-4-3-5-8-18)14-6-9-21(25)19-10-12-20(22)13-11-19/h3-5,7-8,10-13,21,25H,6,9,14-17H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:14,13,1,2,3,16,4,5,17,6,7,8,9,18,20,19,15,10,11,12,21,25,23,22,24/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;;s16;s16;;s19;s11s17;s13s15s19;s14s18s20;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.7928,7.5079,0;6.9253,9.0104,0;8.6633,8.0105,0;7.7958,9.513,0;0,2.0104,0;6.9282,8.0104,0;8.6693,9.0156,0;-.866,4.5104,0;3.0981,4.6444,0;0,3.0104,0;4.3301,6.5104,0;5.1962,7.0104,0;3.4641,6.0104,0;.866,4.5104,0;1.732,5.0104,0;6.0622,7.5104,0;0,4.0104,0;2.5981,5.5104,0;5.5622,8.3764,0;9.5353,9.5156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7921,7.0079,0;6.4919,9.2598,0;9.0956,7.7592,0;7.7944,10.013,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;2.6651,4.3944,0;3.5311,4.8944,0;3.3481,4.2114,0;.5,3.0104,0;-.5,3.0104,0;4.0801,6.9434,0;4.5801,6.0774,0;5.4462,6.5774,0;4.9462,7.4434,0;3.2141,6.4434,0;3.7141,5.5774,0;.616,4.9434,0;1.116,4.0774,0;1.9821,4.5774,0;1.482,5.4434,0;6.3122,7.0774,0;5.0622,8.3764,0;2.3481,5.9434,0;
Duplicates	CHEMBL100792_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100792_s0_p7.sdf