CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193051_m1_p0 (2535508)

Formula C₂₀H₃₀N₄O₂

MW 358.48

InChIKey RRXNZXHSBVJMEV-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.6958

PSA 94.04

MR 103.445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.61087

PM7_Total_Energy_ev -4196.35975

PM7_Electronic_Energy_ev -31962.42119

PM7_Dipole_Debye 3.89856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 436.34

PM7_COSMO_Volue_cubic_ang 464.68

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 3.138726095161844

OPENEYE_Name ~{N}-[[4-[5-(3-aminopropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]octanamide

SMILES c1cc(ccc1c2nc(on2)CCCN)CNC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)NCc1ccc(cc1)c1noc(n1)CCCN

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)/f/h22H

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)

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:56nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;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;-3.3647,1.0935,0;-3.0561,2.0446,0;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;-4.0072,2.3533,0;-4.3159,1.4021,0;-5.2169,2.6753,0;-5.4842,1.8516,0;2.7362,-4.5136,0;

Duplicates CHEMBL5193051_m1_p0;CHEMBL5222310_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p0.sdf

Formula	C₂₀H₃₀N₄O₂
MW	358.48
InChIKey	RRXNZXHSBVJMEV-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.6958
PSA	94.04
MR	103.445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.61087
PM7_Total_Energy_ev	-4196.35975
PM7_Electronic_Energy_ev	-31962.42119
PM7_Dipole_Debye	3.89856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	436.34
PM7_COSMO_Volue_cubic_ang	464.68
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	3.138726095161844
OPENEYE_Name	~{N}-[[4-[5-(3-aminopropyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]octanamide
SMILES	c1cc(ccc1c2nc(on2)CCCN)CNC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)NCc1ccc(cc1)c1noc(n1)CCCN
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)/f/h22H
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)
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:56nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;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;-3.3647,1.0935,0;-3.0561,2.0446,0;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;-4.0072,2.3533,0;-4.3159,1.4021,0;-5.2169,2.6753,0;-5.4842,1.8516,0;2.7362,-4.5136,0;
Duplicates	CHEMBL5193051_m1_p0;CHEMBL5222310_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193051_m1_p0.sdf