CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105126_s0_p7 (5328)

Formula C₂₁H₂₉FNO₂

MW 346.47

InChIKey MPIGQJPURLUCMJ-JSTFFHGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 2.5296

PSA 53.91

MR 100.016

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.07645

PM7_Total_Energy_ev -4206.01027

PM7_Electronic_Energy_ev -33169.31557

PM7_Dipole_Debye 29.13188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.633

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 396.68

PM7_COSMO_Volue_cubic_ang 447.95

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 11.633

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -7.8375

PM7_Electronigativity_ev 7.8375

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 8.092004511922013

OPENEYE_Name [(7~{R})-7-cyclohexyl-7-(4-fluorophenyl)-7-hydroxy-6-oxo-hept-2-ynyl]-ethyl-ammonium

SMILES C(#CC[NH2+]CC)CCC(=O)C(c1ccc(cc1)F)(C2CCCCC2)O

Canonical_SMILES CC[NH2+]CC#CCCC(=O)[C@](c1ccc(cc1)F)(C1CCCCC1)O

InChI 1/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3/p+1/fC21H29FNO2/h23H/q+1

InChI_3D 1S/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:16,20,10,1,11,12,17,2,13,14,19,3,4,5,6,18,15,7,8,9,21,25,22,23,24/E:(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s7s9s15;s18s20;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:3.2321,-1.616,0;4.0981,-1.116,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1.2953,-5.0375,0;-1.6382,-4.0981,0;-.3113,-5.216,0;-.9906,-3.3294,0;.3363,-4.4472,0;0,-3.5,0;7.5622,.884,0;2.366,-2.116,0;4.9641,-.616,0;1.5,-2.616,0;6.6962,.384,0;0,-1.75,0;5.8301,-.116,0;1.5,-.884,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-5.5375,0;-1.7878,-5.1238,0;-2.0712,-4.3481,0;-1.9592,-3.7148,0;.121,-5.4672,0;-.4841,-5.6851,0;-1.4236,-3.0794,0;-.8205,-2.8592,0;.7708,-4.1998,0;.6562,-4.8315,0;.4927,-3.4151,0;7.3122,1.317,0;7.8122,.451,0;7.9952,1.134,0;2.116,-1.683,0;2.616,-2.549,0;4.7141,-.183,0;5.2141,-1.049,0;1.067,-2.866,0;1.75,-3.049,0;6.9462,-.049,0;6.4462,.817,0;5.5801,.317,0;-1.25,-1.317,0;6.0801,-.549,0;

Duplicates CHEMBL105126_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p7.sdf

Formula	C₂₁H₂₉FNO₂
MW	346.47
InChIKey	MPIGQJPURLUCMJ-JSTFFHGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	2.5296
PSA	53.91
MR	100.016
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.07645
PM7_Total_Energy_ev	-4206.01027
PM7_Electronic_Energy_ev	-33169.31557
PM7_Dipole_Debye	29.13188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.633
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	396.68
PM7_COSMO_Volue_cubic_ang	447.95
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	11.633
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-7.8375
PM7_Electronigativity_ev	7.8375
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	8.092004511922013
OPENEYE_Name	[(7~{R})-7-cyclohexyl-7-(4-fluorophenyl)-7-hydroxy-6-oxo-hept-2-ynyl]-ethyl-ammonium
SMILES	C(#CC[NH2+]CC)CCC(=O)C(c1ccc(cc1)F)(C2CCCCC2)O
Canonical_SMILES	CC[NH2+]CC#CCCC(=O)[C@](c1ccc(cc1)F)(C1CCCCC1)O
InChI	1/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3/p+1/fC21H29FNO2/h23H/q+1
InChI_3D	1S/C21H28FNO2/c1-2-23-16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,23,25H,2-3,5-7,9-11,16H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:16,20,10,1,11,12,17,2,13,14,19,3,4,5,6,18,15,7,8,9,21,25,22,23,24/E:(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s7s9s15;s18s20;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:3.2321,-1.616,0;4.0981,-1.116,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;-1.2953,-5.0375,0;-1.6382,-4.0981,0;-.3113,-5.216,0;-.9906,-3.3294,0;.3363,-4.4472,0;0,-3.5,0;7.5622,.884,0;2.366,-2.116,0;4.9641,-.616,0;1.5,-2.616,0;6.6962,.384,0;0,-1.75,0;5.8301,-.116,0;1.5,-.884,0;-1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-5.5375,0;-1.7878,-5.1238,0;-2.0712,-4.3481,0;-1.9592,-3.7148,0;.121,-5.4672,0;-.4841,-5.6851,0;-1.4236,-3.0794,0;-.8205,-2.8592,0;.7708,-4.1998,0;.6562,-4.8315,0;.4927,-3.4151,0;7.3122,1.317,0;7.8122,.451,0;7.9952,1.134,0;2.116,-1.683,0;2.616,-2.549,0;4.7141,-.183,0;5.2141,-1.049,0;1.067,-2.866,0;1.75,-3.049,0;6.9462,-.049,0;6.4462,.817,0;5.5801,.317,0;-1.25,-1.317,0;6.0801,-.549,0;
Duplicates	CHEMBL105126_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105126_s0_p7.sdf