CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189542_m1_p0 (2531630)

Formula C₂₀H₃₀N₄O₂

MW 358.48

InChIKey UQRKYZADOONGBG-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 9

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 4.54

logP 4.8094

PSA 94.04

MR 103.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.71409

PM7_Total_Energy_ev -4196.22235

PM7_Electronic_Energy_ev -32366.19307

PM7_Dipole_Debye 3.15925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 434.05

PM7_COSMO_Volue_cubic_ang 466.16

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.421

PM7_Electronigativity_ev 5.421

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.4195067488945776

OPENEYE_Name 4-[5-(3-aminopropyl)-1,2,4-oxadiazol-3-yl]-~{N}-octyl-benzamide

SMILES c1cc(ccc1c2nc(on2)CCCN)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)c1ccc(cc1)c1noc(n1)CCCN

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)/f/h22H

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)

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:56nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1616,1.8777,0;2.5323,-4.9701,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;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;-3.3647,1.0935,0;-3.0561,2.0446,0;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;-4.0072,2.3533,0;-4.3159,1.4021,0;2.9372,-4.6767,0;2.1274,-5.2635,0;-5.2169,2.6753,0;-5.4842,1.8516,0;1.4482,-4.212,0;

Duplicates CHEMBL5189542_m1_p0;CHEMBL5222006_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p0.sdf

Formula	C₂₀H₃₀N₄O₂
MW	358.48
InChIKey	UQRKYZADOONGBG-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	9
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	4.54
logP	4.8094
PSA	94.04
MR	103.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.71409
PM7_Total_Energy_ev	-4196.22235
PM7_Electronic_Energy_ev	-32366.19307
PM7_Dipole_Debye	3.15925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	434.05
PM7_COSMO_Volue_cubic_ang	466.16
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.421
PM7_Electronigativity_ev	5.421
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.4195067488945776
OPENEYE_Name	4-[5-(3-aminopropyl)-1,2,4-oxadiazol-3-yl]-~{N}-octyl-benzamide
SMILES	c1cc(ccc1c2nc(on2)CCCN)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)c1ccc(cc1)c1noc(n1)CCCN
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)/f/h22H
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)
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:56nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.1616,1.8777,0;2.5323,-4.9701,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;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;-3.3647,1.0935,0;-3.0561,2.0446,0;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;-4.0072,2.3533,0;-4.3159,1.4021,0;2.9372,-4.6767,0;2.1274,-5.2635,0;-5.2169,2.6753,0;-5.4842,1.8516,0;1.4482,-4.212,0;
Duplicates	CHEMBL5189542_m1_p0;CHEMBL5222006_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189542_m1_p0.sdf