CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190077_m1_p7 (2532253)

Formula C₂₅H₄₀N₃O₂

MW 414.61

InChIKey UONQNABNYHGJEB-KFSBRBMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 5.8367

PSA 52.59

MR 128.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.23038

PM7_Total_Energy_ev -4752.78886

PM7_Electronic_Energy_ev -42429.11635

PM7_Dipole_Debye 21.95651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.017

PM7_LUMO_Energy_ev -3.768

PM7_COSMO_Area_square_ang 487.07

PM7_COSMO_Volue_cubic_ang 561.16

PM7_Electron_Affinity_ev 3.768

PM7_Ionization_Energy_ev 12.017

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -7.8925

PM7_Electronigativity_ev 7.8925

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 7.5514069887259065

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

SMILES c1cc(ccc1c2nc(on2)CCC[NH+]3CCOCC3)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCC[NH+]1CCOCC1

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/p+1/fC25H40N3O2/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:5.4862,-7.0761,0;3.7551,-7.1927,0;5.5537,-8.0791,0;3.8226,-8.1956,0;4.5872,-6.638,0;4.7223,-8.6439,0;4.52,-5.6403,0;3.9172,-4.1392,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.394,-18.6213,0;4.7894,-9.6416,0;3.2752,-3.3725,0;5.3269,-17.6236,0;4.8566,-10.6394,0;2.6331,-2.6058,0;5.2597,-16.6258,0;4.9238,-11.6371,0;5.1925,-15.6281,0;4.991,-12.6349,0;5.1253,-14.6303,0;5.0581,-13.6326,0;1.9911,-1.8392,0;3.6714,-5.1084,0;5.2897,-4.9994,0;.8675,-.4975,0;4.915,-4.0673,0;.8675,1.5129,0;5.901,-6.797,0;3.3066,-6.9717,0;6.0032,-8.2981,0;3.4065,-8.4729,0;-.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;4.8952,-18.6549,0;5.8929,-18.5877,0;5.4276,-19.1202,0;5.2883,-9.6081,0;4.2906,-9.6752,0;2.8918,-3.6935,0;3.6585,-3.0515,0;5.8257,-17.59,0;4.828,-17.6572,0;5.3555,-10.6058,0;4.3577,-10.673,0;2.2498,-2.9269,0;3.0165,-2.2848,0;5.7585,-16.5922,0;4.7608,-16.6594,0;5.4227,-11.6035,0;4.4249,-11.6707,0;4.6936,-15.6617,0;5.6914,-15.5945,0;5.4898,-12.6013,0;4.4921,-12.6685,0;4.6264,-14.6639,0;5.6242,-14.5968,0;5.557,-13.599,0;4.5593,-13.6662,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL5190077_m1_p7;CHEMBL5221940_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p7.sdf

Formula	C₂₅H₄₀N₃O₂
MW	414.61
InChIKey	UONQNABNYHGJEB-KFSBRBMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	5.8367
PSA	52.59
MR	128.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.23038
PM7_Total_Energy_ev	-4752.78886
PM7_Electronic_Energy_ev	-42429.11635
PM7_Dipole_Debye	21.95651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.017
PM7_LUMO_Energy_ev	-3.768
PM7_COSMO_Area_square_ang	487.07
PM7_COSMO_Volue_cubic_ang	561.16
PM7_Electron_Affinity_ev	3.768
PM7_Ionization_Energy_ev	12.017
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-7.8925
PM7_Electronigativity_ev	7.8925
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	7.5514069887259065
OPENEYE_Name	4-[3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl]morpholin-4-ium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH+]3CCOCC3)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCC[NH+]1CCOCC1
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/p+1/fC25H40N3O2/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:5.4862,-7.0761,0;3.7551,-7.1927,0;5.5537,-8.0791,0;3.8226,-8.1956,0;4.5872,-6.638,0;4.7223,-8.6439,0;4.52,-5.6403,0;3.9172,-4.1392,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.394,-18.6213,0;4.7894,-9.6416,0;3.2752,-3.3725,0;5.3269,-17.6236,0;4.8566,-10.6394,0;2.6331,-2.6058,0;5.2597,-16.6258,0;4.9238,-11.6371,0;5.1925,-15.6281,0;4.991,-12.6349,0;5.1253,-14.6303,0;5.0581,-13.6326,0;1.9911,-1.8392,0;3.6714,-5.1084,0;5.2897,-4.9994,0;.8675,-.4975,0;4.915,-4.0673,0;.8675,1.5129,0;5.901,-6.797,0;3.3066,-6.9717,0;6.0032,-8.2981,0;3.4065,-8.4729,0;-.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;4.8952,-18.6549,0;5.8929,-18.5877,0;5.4276,-19.1202,0;5.2883,-9.6081,0;4.2906,-9.6752,0;2.8918,-3.6935,0;3.6585,-3.0515,0;5.8257,-17.59,0;4.828,-17.6572,0;5.3555,-10.6058,0;4.3577,-10.673,0;2.2498,-2.9269,0;3.0165,-2.2848,0;5.7585,-16.5922,0;4.7608,-16.6594,0;5.4227,-11.6035,0;4.4249,-11.6707,0;4.6936,-15.6617,0;5.6914,-15.5945,0;5.4898,-12.6013,0;4.4921,-12.6685,0;4.6264,-14.6639,0;5.6242,-14.5968,0;5.557,-13.599,0;4.5593,-13.6662,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL5190077_m1_p7;CHEMBL5221940_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190077_m1_p7.sdf