CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189542_m1_p7 (2531631)

Formula C₂₀H₃₁N₄O₂

MW 359.49

InChIKey UQRKYZADOONGBG-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 9

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 4.54

logP 3.3923

PSA 95.66

MR 104.924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.82259

PM7_Total_Energy_ev -4203.05425

PM7_Electronic_Energy_ev -32849.21666

PM7_Dipole_Debye 34.49217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.312

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 434.33

PM7_COSMO_Volue_cubic_ang 469.65

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 11.312

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -7.657

PM7_Electronigativity_ev 7.657

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 8.020471819425445

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

SMILES c1cc(ccc1c2nc(on2)CCC[NH3+])C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)c1ccc(cc1)c1noc(n1)CCC[NH3+]

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

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

AuxInfo 1/1/N:10,12,14,15,16,17,18,13,11,1,2,3,4,19,20,5,6,8,7,9,23,24,21,22,25,26/E:(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8;s10;s11;s12;s14;s15;s16;s17;s13;s18;s7d8;d7;s19;s9s20;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:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;2.3533,-3.2473,0;7.7546,-3.6555,0;-2.2592,1.2604,0;6.9448,-4.2423,0;-3.2104,1.5691,0;6.1351,-4.8291,0;5.3254,-5.4159,0;4.5157,-6.0027,0;3.7059,-6.5896,0;3.1191,-5.7798,0;-2.9017,2.5202,0;2.5323,-4.9701,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;1.9455,-4.1604,0;3.348,-3.144,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;8.048,-4.0604,0;7.4611,-3.2506,0;8.1594,-3.3621,0;-2.4135,.7848,0;-2.1049,1.736,0;6.6514,-3.8375,0;7.2382,-4.6472,0;-3.686,1.7234,0;-3.3647,1.0935,0;5.8417,-4.4243,0;6.4285,-5.234,0;5.032,-5.0111,0;5.6188,-5.8208,0;4.2222,-5.5979,0;4.8091,-6.4076,0;3.9993,-6.9944,0;3.3011,-6.883,0;3.524,-5.4864,0;2.7143,-6.0732,0;-3.3773,2.6745,0;-2.4261,2.3659,0;2.9372,-4.6767,0;2.1274,-5.2635,0;-3.0687,3.6257,0;-2.1175,3.3171,0;1.4482,-4.212,0;-2.4388,3.947,0;

Duplicates CHEMBL5189542_m1_p7;CHEMBL5222006_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p7.sdf

Formula	C₂₀H₃₁N₄O₂
MW	359.49
InChIKey	UQRKYZADOONGBG-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	9
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	4.54
logP	3.3923
PSA	95.66
MR	104.924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.82259
PM7_Total_Energy_ev	-4203.05425
PM7_Electronic_Energy_ev	-32849.21666
PM7_Dipole_Debye	34.49217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.312
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	434.33
PM7_COSMO_Volue_cubic_ang	469.65
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	11.312
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-7.657
PM7_Electronigativity_ev	7.657
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	8.020471819425445
OPENEYE_Name	3-[3-[4-(octylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propylammonium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH3+])C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)c1ccc(cc1)c1noc(n1)CCC[NH3+]
InChI	1/C20H30N4O2/c1-2-3-4-5-6-7-15-22-20(25)17-12-10-16(11-13-17)19-23-18(26-24-19)9-8-14-21/h10-13H,2-9,14-15,21H2,1H3,(H,22,25)/p+1/fC20H31N4O2/h21-22H/q+1
InChI_3D	1S/C20H30N4O2/c1-2-3-4-5-6-7-15-22-20(25)17-12-10-16(11-13-17)19-23-18(26-24-19)9-8-14-21/h10-13H,2-9,14-15,21H2,1H3,(H,22,25)/p+1
AuxInfo	1/1/N:10,12,14,15,16,17,18,13,11,1,2,3,4,19,20,5,6,8,7,9,23,24,21,22,25,26/E:(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8;s10;s11;s12;s14;s15;s16;s17;s13;s18;s7d8;d7;s19;s9s20;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:.1763,-1.7216,0;1.5812,-.7035,0;.7662,-2.5356,0;2.171,-1.5174,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;2.3533,-3.2473,0;7.7546,-3.6555,0;-2.2592,1.2604,0;6.9448,-4.2423,0;-3.2104,1.5691,0;6.1351,-4.8291,0;5.3254,-5.4159,0;4.5157,-6.0027,0;3.7059,-6.5896,0;3.1191,-5.7798,0;-2.9017,2.5202,0;2.5323,-4.9701,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;1.9455,-4.1604,0;3.348,-3.144,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;8.048,-4.0604,0;7.4611,-3.2506,0;8.1594,-3.3621,0;-2.4135,.7848,0;-2.1049,1.736,0;6.6514,-3.8375,0;7.2382,-4.6472,0;-3.686,1.7234,0;-3.3647,1.0935,0;5.8417,-4.4243,0;6.4285,-5.234,0;5.032,-5.0111,0;5.6188,-5.8208,0;4.2222,-5.5979,0;4.8091,-6.4076,0;3.9993,-6.9944,0;3.3011,-6.883,0;3.524,-5.4864,0;2.7143,-6.0732,0;-3.3773,2.6745,0;-2.4261,2.3659,0;2.9372,-4.6767,0;2.1274,-5.2635,0;-3.0687,3.6257,0;-2.1175,3.3171,0;1.4482,-4.212,0;-2.4388,3.947,0;
Duplicates	CHEMBL5189542_m1_p7;CHEMBL5222006_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p7.sdf