CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193051_m1_p7 (2535509)

Formula C₂₀H₃₁N₄O₂

MW 359.49

InChIKey RRXNZXHSBVJMEV-YWXABICTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.2787

PSA 95.66

MR 104.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.71687

PM7_Total_Energy_ev -4203.16114

PM7_Electronic_Energy_ev -32401.21333

PM7_Dipole_Debye 40.7912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.364

PM7_LUMO_Energy_ev -4.074

PM7_COSMO_Area_square_ang 437.44

PM7_COSMO_Volue_cubic_ang 465.38

PM7_Electron_Affinity_ev 4.074

PM7_Ionization_Energy_ev 11.364

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -7.719

PM7_Electronigativity_ev 7.719

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 8.173245679012346

OPENEYE_Name 3-[3-[4-[(octanoylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]propylammonium

SMILES c1cc(ccc1c2nc(on2)CCC[NH3+])CNC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)NCc1ccc(cc1)c1noc(n1)CCC[NH3+]

InChI 1/C20H30N4O2/c1-2-3-4-5-6-8-18(25)22-15-16-10-12-17(13-11-16)20-23-19(26-24-20)9-7-14-21/h10-13H,2-9,14-15,21H2,1H3,(H,22,25)/p+1/fC20H31N4O2/h21-22H/q+1

InChI_3D 1S/C20H30N4O2/c1-2-3-4-5-6-8-18(25)22-15-16-10-12-17(13-11-16)20-23-19(26-24-20)9-7-14-21/h10-13H,2-9,14-15,21H2,1H3,(H,22,25)/p+1

AuxInfo 1/1/N:10,14,17,19,18,16,15,13,12,3,4,1,2,20,11,6,5,9,8,7,23,24,21,22,25,26/E:(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8;s9;s10;s12;s13;s14;s16;s17s18;s15;s7d8;d7;s20;s9s11;d9;s8s22;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;3.9348,-3.9537,0;8.0425,-9.6218,0;2.3533,-3.2473,0;-2.2592,1.2604,0;4.5216,-4.7634,0;7.4556,-8.8121,0;-3.2104,1.5691,0;5.1084,-5.5732,0;6.8688,-8.0023,0;5.6952,-6.3829,0;6.282,-7.1926,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;2.9401,-4.057,0;4.3426,-3.0407,0;-.5007,1.5426,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;7.6376,-9.9152,0;8.4473,-9.3284,0;8.3359,-10.0267,0;2.7582,-2.9539,0;1.9485,-3.5407,0;-2.4135,.7848,0;-2.1049,1.736,0;4.9265,-4.47,0;4.1167,-5.0569,0;7.8605,-8.5187,0;7.0508,-9.1055,0;-3.686,1.7234,0;-3.3647,1.0935,0;5.5133,-5.2798,0;4.7035,-5.8666,0;7.2737,-7.7089,0;6.464,-8.2958,0;5.2904,-6.6763,0;6.1001,-6.0895,0;6.6869,-6.8992,0;5.8772,-7.486,0;-3.3773,2.6745,0;-2.4261,2.3659,0;-3.0687,3.6257,0;-2.1175,3.3171,0;2.7362,-4.5136,0;-2.4388,3.947,0;

Duplicates CHEMBL5193051_m1_p7;CHEMBL5222310_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p7.sdf

Formula	C₂₀H₃₁N₄O₂
MW	359.49
InChIKey	RRXNZXHSBVJMEV-YWXABICTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.2787
PSA	95.66
MR	104.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.71687
PM7_Total_Energy_ev	-4203.16114
PM7_Electronic_Energy_ev	-32401.21333
PM7_Dipole_Debye	40.7912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.364
PM7_LUMO_Energy_ev	-4.074
PM7_COSMO_Area_square_ang	437.44
PM7_COSMO_Volue_cubic_ang	465.38
PM7_Electron_Affinity_ev	4.074
PM7_Ionization_Energy_ev	11.364
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-7.719
PM7_Electronigativity_ev	7.719
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	8.173245679012346
OPENEYE_Name	3-[3-[4-[(octanoylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]propylammonium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH3+])CNC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)NCc1ccc(cc1)c1noc(n1)CCC[NH3+]
InChI	1/C20H30N4O2/c1-2-3-4-5-6-8-18(25)22-15-16-10-12-17(13-11-16)20-23-19(26-24-20)9-7-14-21/h10-13H,2-9,14-15,21H2,1H3,(H,22,25)/p+1/fC20H31N4O2/h21-22H/q+1
InChI_3D	1S/C20H30N4O2/c1-2-3-4-5-6-8-18(25)22-15-16-10-12-17(13-11-16)20-23-19(26-24-20)9-7-14-21/h10-13H,2-9,14-15,21H2,1H3,(H,22,25)/p+1
AuxInfo	1/1/N:10,14,17,19,18,16,15,13,12,3,4,1,2,20,11,6,5,9,8,7,23,24,21,22,25,26/E:(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8;s9;s10;s12;s13;s14;s16;s17s18;s15;s7d8;d7;s20;s9s11;d9;s8s22;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;3.9348,-3.9537,0;8.0425,-9.6218,0;2.3533,-3.2473,0;-2.2592,1.2604,0;4.5216,-4.7634,0;7.4556,-8.8121,0;-3.2104,1.5691,0;5.1084,-5.5732,0;6.8688,-8.0023,0;5.6952,-6.3829,0;6.282,-7.1926,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;2.9401,-4.057,0;4.3426,-3.0407,0;-.5007,1.5426,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;7.6376,-9.9152,0;8.4473,-9.3284,0;8.3359,-10.0267,0;2.7582,-2.9539,0;1.9485,-3.5407,0;-2.4135,.7848,0;-2.1049,1.736,0;4.9265,-4.47,0;4.1167,-5.0569,0;7.8605,-8.5187,0;7.0508,-9.1055,0;-3.686,1.7234,0;-3.3647,1.0935,0;5.5133,-5.2798,0;4.7035,-5.8666,0;7.2737,-7.7089,0;6.464,-8.2958,0;5.2904,-6.6763,0;6.1001,-6.0895,0;6.6869,-6.8992,0;5.8772,-7.486,0;-3.3773,2.6745,0;-2.4261,2.3659,0;-3.0687,3.6257,0;-2.1175,3.3171,0;2.7362,-4.5136,0;-2.4388,3.947,0;
Duplicates	CHEMBL5193051_m1_p7;CHEMBL5222310_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p7.sdf