CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111871_s0_p0 (12961)

Formula C₂₀H₃₀FN₅O₂

MW 391.49

InChIKey BPYLXPPUIQKKGG-OWNIJVAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 3.2437

PSA 111.31

MR 110.855

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.89228

PM7_Total_Energy_ev -4849.37491

PM7_Electronic_Energy_ev -37854.60772

PM7_Dipole_Debye 9.23427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 431.61

PM7_COSMO_Volue_cubic_ang 492.52

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.5139676242053213

OPENEYE_Name ~{N}-[(4-fluorophenyl)methyl]-1-(6-guanidinohexanoyl)piperidine-4-carboxamide

SMILES c1cc(ccc1CNC(=O)C2CCN(CC2)C(=O)CCCCCNC(=N)N)F

Canonical_SMILES NC(=N)NCCCCCC(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)F

InChI 1/C20H30FN5O2/c21-17-7-5-15(6-8-17)14-25-19(28)16-9-12-26(13-10-16)18(27)4-2-1-3-11-24-20(22)23/h5-8,16H,1-4,9-14H2,(H,25,28)(H4,22,23,24)/f/h22,24-25H,23H2

InChI_3D 1S/C20H30FN5O2/c21-17-7-5-15(6-8-17)14-25-19(28)16-9-12-26(13-10-16)18(27)4-2-1-3-11-24-20(22)23/h5-8,16H,1-4,9-14H2,(H,25,28)(H4,22,23,24)

AuxInfo 1/1/N:18,17,19,16,1,2,3,4,10,11,20,12,13,15,5,14,6,8,7,9,28,21,23,25,24,22,27,26/E:(5,6)(7,8)(9,10)(12,13)(22,23)/F:m/E:(5,6)(7,8)(9,10)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;s11;s7s10s11;s5;s8;s16;s17;s18;s19;w9;s8s12s13;s9;s7s15;s9s20;d7;d8;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;/rC:1.7191,-4.7528,0;3.0492,-3.6388,0;2.3645,-5.5234,0;3.6946,-4.4095,0;2.0647,-3.8144,0;3.3555,-5.3557,0;1.1236,-1.3417,0;0,3.0104,0;6.0622,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.4227,-3.0477,0;.866,3.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;3.4641,5.0104,0;4.3301,5.5104,0;6.0622,4.5104,0;0,2.0104,0;6.9282,6.0104,0;.7807,-2.281,0;5.1962,6.0104,0;2.1086,-1.169,0;-.866,3.5104,0;3.9976,-6.1223,0;1.2265,-4.8384,0;3.22,-3.1689,0;2.1916,-5.9926,0;4.1869,-4.3217,0;-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;1.806,-2.7267,0;1.0394,-3.3687,0;1.116,3.0774,0;.616,3.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.8481,4.0774,0;2.3481,4.9434,0;3.7141,4.5774,0;3.2141,5.4434,0;4.5801,5.0774,0;4.0801,5.9434,0;5.6292,4.2604,0;7.3612,5.7604,0;6.9282,6.5104,0;.2882,-2.3674,0;5.1962,6.5104,0;

Duplicates CHEMBL111871_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111871_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111871_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111871_s0_p0.sdf

Formula	C₂₀H₃₀FN₅O₂
MW	391.49
InChIKey	BPYLXPPUIQKKGG-OWNIJVAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	3.2437
PSA	111.31
MR	110.855
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.89228
PM7_Total_Energy_ev	-4849.37491
PM7_Electronic_Energy_ev	-37854.60772
PM7_Dipole_Debye	9.23427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	431.61
PM7_COSMO_Volue_cubic_ang	492.52
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.5139676242053213
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-1-(6-guanidinohexanoyl)piperidine-4-carboxamide
SMILES	c1cc(ccc1CNC(=O)C2CCN(CC2)C(=O)CCCCCNC(=N)N)F
Canonical_SMILES	NC(=N)NCCCCCC(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)F
InChI	1/C20H30FN5O2/c21-17-7-5-15(6-8-17)14-25-19(28)16-9-12-26(13-10-16)18(27)4-2-1-3-11-24-20(22)23/h5-8,16H,1-4,9-14H2,(H,25,28)(H4,22,23,24)/f/h22,24-25H,23H2
InChI_3D	1S/C20H30FN5O2/c21-17-7-5-15(6-8-17)14-25-19(28)16-9-12-26(13-10-16)18(27)4-2-1-3-11-24-20(22)23/h5-8,16H,1-4,9-14H2,(H,25,28)(H4,22,23,24)
AuxInfo	1/1/N:18,17,19,16,1,2,3,4,10,11,20,12,13,15,5,14,6,8,7,9,28,21,23,25,24,22,27,26/E:(5,6)(7,8)(9,10)(12,13)(22,23)/F:m/E:(5,6)(7,8)(9,10)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s10;s11;s7s10s11;s5;s8;s16;s17;s18;s19;w9;s8s12s13;s9;s7s15;s9s20;d7;d8;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;/rC:1.7191,-4.7528,0;3.0492,-3.6388,0;2.3645,-5.5234,0;3.6946,-4.4095,0;2.0647,-3.8144,0;3.3555,-5.3557,0;1.1236,-1.3417,0;0,3.0104,0;6.0622,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.4227,-3.0477,0;.866,3.5104,0;1.7321,4.0104,0;2.5981,4.5104,0;3.4641,5.0104,0;4.3301,5.5104,0;6.0622,4.5104,0;0,2.0104,0;6.9282,6.0104,0;.7807,-2.281,0;5.1962,6.0104,0;2.1086,-1.169,0;-.866,3.5104,0;3.9976,-6.1223,0;1.2265,-4.8384,0;3.22,-3.1689,0;2.1916,-5.9926,0;4.1869,-4.3217,0;-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;1.806,-2.7267,0;1.0394,-3.3687,0;1.116,3.0774,0;.616,3.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;2.8481,4.0774,0;2.3481,4.9434,0;3.7141,4.5774,0;3.2141,5.4434,0;4.5801,5.0774,0;4.0801,5.9434,0;5.6292,4.2604,0;7.3612,5.7604,0;6.9282,6.5104,0;.2882,-2.3674,0;5.1962,6.5104,0;
Duplicates	CHEMBL111871_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111871_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111871_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111871_s0_p0.sdf