CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190077_m1_p0 (2532252)

Formula C₂₅H₃₉N₃O₂

MW 413.6

InChIKey UONQNABNYHGJEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 5.6225

PSA 51.39

MR 127.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.04834

PM7_Total_Energy_ev -4745.46392

PM7_Electronic_Energy_ev -40180.93772

PM7_Dipole_Debye 1.15702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 497.21

PM7_COSMO_Volue_cubic_ang 550.99

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.7311683168316834

OPENEYE_Name 4-[3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl]morpholine

SMILES c1cc(ccc1c2nc(on2)CCCN3CCOCC3)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCCN1CCOCC1

InChI 1/C25H39N3O2/c1-2-3-4-5-6-7-8-9-11-22-13-15-23(16-14-22)25-26-24(30-27-25)12-10-17-28-18-20-29-21-19-28/h13-16H,2-12,17-21H2,1H3

InChI_3D 1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-11-22-13-15-23(16-14-22)25-26-24(30-27-25)12-10-17-28-18-20-29-21-19-28/h13-16H,2-12,17-21H2,1H3

AuxInfo 1/0/N:13,16,19,21,23,24,22,20,17,18,14,15,3,4,1,2,25,9,10,11,12,6,5,8,7,26,27,28,30,29/E:(13,14)(15,16)(18,19)(20,21)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9;s10;;s6;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22s23;s18;s7d8;d7;s9s10s25;s8s27;s11s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:.1847,-7.7565,0;-1.2173,-6.7344,0;-.4075,-8.5688,0;-1.8095,-7.5467,0;-.2232,-6.8435,0;-1.4076,-8.468,0;.3659,-6.0354,0;.8675,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-7.2985,-16.5487,0;-1.9966,-9.2761,0;.8675,-3.4975,0;-6.7094,-15.7406,0;-2.5857,-10.0841,0;.8675,-2.4975,0;-6.1203,-14.9325,0;-3.1748,-10.8922,0;-5.5312,-14.1245,0;-3.7639,-11.7003,0;-4.9421,-13.3164,0;-4.353,-12.5083,0;.8675,-1.4975,0;.0568,-5.0828,0;1.3674,-6.0382,0;.8675,-.4975,0;1.6786,-5.0831,0;.8675,1.5129,0;.6819,-7.8089,0;-1.4193,-6.277,0;-.2035,-9.0253,0;-2.3065,-7.4922,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.7025,-16.2541,0;-6.8944,-16.8432,0;-7.593,-16.9527,0;-2.4007,-8.9815,0;-1.5926,-9.5706,0;.3675,-3.4975,0;1.3675,-3.4975,0;-6.3054,-16.0351,0;-7.1134,-15.446,0;-2.9898,-9.7896,0;-2.1817,-10.3787,0;.3675,-2.4975,0;1.3675,-2.4975,0;-5.7163,-15.2271,0;-6.5243,-14.638,0;-3.5789,-10.5976,0;-2.7708,-11.1867,0;-5.1272,-14.419,0;-5.9352,-13.8299,0;-4.168,-11.4057,0;-3.3599,-11.9948,0;-4.5381,-13.6109,0;-5.3461,-13.0218,0;-4.7571,-12.2138,0;-3.949,-12.8029,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL5190077_m1_p0;CHEMBL5221940_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p0.sdf

Formula	C₂₅H₃₉N₃O₂
MW	413.6
InChIKey	UONQNABNYHGJEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	5.6225
PSA	51.39
MR	127.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.04834
PM7_Total_Energy_ev	-4745.46392
PM7_Electronic_Energy_ev	-40180.93772
PM7_Dipole_Debye	1.15702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	497.21
PM7_COSMO_Volue_cubic_ang	550.99
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.7311683168316834
OPENEYE_Name	4-[3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl]morpholine
SMILES	c1cc(ccc1c2nc(on2)CCCN3CCOCC3)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCCN1CCOCC1
InChI	1/C25H39N3O2/c1-2-3-4-5-6-7-8-9-11-22-13-15-23(16-14-22)25-26-24(30-27-25)12-10-17-28-18-20-29-21-19-28/h13-16H,2-12,17-21H2,1H3
InChI_3D	1S/C25H39N3O2/c1-2-3-4-5-6-7-8-9-11-22-13-15-23(16-14-22)25-26-24(30-27-25)12-10-17-28-18-20-29-21-19-28/h13-16H,2-12,17-21H2,1H3
AuxInfo	1/0/N:13,16,19,21,23,24,22,20,17,18,14,15,3,4,1,2,25,9,10,11,12,6,5,8,7,26,27,28,30,29/E:(13,14)(15,16)(18,19)(20,21)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9;s10;;s6;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22s23;s18;s7d8;d7;s9s10s25;s8s27;s11s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:.1847,-7.7565,0;-1.2173,-6.7344,0;-.4075,-8.5688,0;-1.8095,-7.5467,0;-.2232,-6.8435,0;-1.4076,-8.468,0;.3659,-6.0354,0;.8675,-4.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-7.2985,-16.5487,0;-1.9966,-9.2761,0;.8675,-3.4975,0;-6.7094,-15.7406,0;-2.5857,-10.0841,0;.8675,-2.4975,0;-6.1203,-14.9325,0;-3.1748,-10.8922,0;-5.5312,-14.1245,0;-3.7639,-11.7003,0;-4.9421,-13.3164,0;-4.353,-12.5083,0;.8675,-1.4975,0;.0568,-5.0828,0;1.3674,-6.0382,0;.8675,-.4975,0;1.6786,-5.0831,0;.8675,1.5129,0;.6819,-7.8089,0;-1.4193,-6.277,0;-.2035,-9.0253,0;-2.3065,-7.4922,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.7025,-16.2541,0;-6.8944,-16.8432,0;-7.593,-16.9527,0;-2.4007,-8.9815,0;-1.5926,-9.5706,0;.3675,-3.4975,0;1.3675,-3.4975,0;-6.3054,-16.0351,0;-7.1134,-15.446,0;-2.9898,-9.7896,0;-2.1817,-10.3787,0;.3675,-2.4975,0;1.3675,-2.4975,0;-5.7163,-15.2271,0;-6.5243,-14.638,0;-3.5789,-10.5976,0;-2.7708,-11.1867,0;-5.1272,-14.419,0;-5.9352,-13.8299,0;-4.168,-11.4057,0;-3.3599,-11.9948,0;-4.5381,-13.6109,0;-5.3461,-13.0218,0;-4.7571,-12.2138,0;-3.949,-12.8029,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL5190077_m1_p0;CHEMBL5221940_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p0.sdf