CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197291_m1_p7 (2540156)

Formula C₂₁H₃₄N₃O

MW 344.52

InChIKey GZVDOYURHQPUEQ-VZVIOJQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 3.9323

PSA 66.56

MR 105.718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.15014

PM7_Total_Energy_ev -3885.61165

PM7_Electronic_Energy_ev -34352.19283

PM7_Dipole_Debye 9.3892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.435

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 393.75

PM7_COSMO_Volue_cubic_ang 475.95

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 12.435

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -8.191

PM7_Electronigativity_ev 8.191

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 7.904392200754006

OPENEYE_Name 3-[3-[2-(4-octylphenyl)ethyl]-1,2,4-oxadiazol-5-yl]propylammonium

SMILES c1cc(ccc1CCc2nc(on2)CCC[NH3+])CCCCCCCC

Canonical_SMILES CCCCCCCCc1ccc(cc1)CCc1noc(n1)CCC[NH3+]

InChI 1/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3/p+1/fC21H34N3O/h22H/q+1

InChI_3D 1S/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3/p+1

AuxInfo 1/1/N:9,14,17,19,20,18,15,16,11,13,3,4,1,2,10,12,21,6,5,7,8,24,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8;s9;s11;s13;s14;s15;s17;s18s19;s16;s7d8;d7;s21;s8s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;/rC:1.3499,-3.3411,0;2.7548,-2.323,0;1.9398,-4.155,0;3.3447,-3.1369,0;1.7604,-2.4292,0;2.9401,-4.057,0;;-1.308,.9518,0;7.6346,-10.5349,0;1.1736,-1.6195,0;3.527,-4.8668,0;.5868,-.8097,0;-2.2592,1.2604,0;7.0478,-9.7251,0;4.1138,-5.6765,0;-3.2104,1.5691,0;6.461,-8.9154,0;4.7006,-6.4862,0;5.8742,-8.1057,0;5.2874,-7.296,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;.8525,-3.392,0;2.9581,-1.8661,0;1.7345,-4.6109,0;3.8418,-3.0838,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;.7688,-1.9129,0;1.5785,-1.326,0;3.1221,-5.1602,0;3.9318,-4.5734,0;.9917,-.5163,0;.1819,-1.1031,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;3.7089,-5.9699,0;4.5186,-5.3831,0;-3.686,1.7234,0;-3.3647,1.0935,0;6.8659,-8.622,0;6.0561,-9.2088,0;4.2957,-6.7796,0;5.1054,-6.1928,0;6.2791,-7.8123,0;5.4693,-8.3991,0;4.8825,-7.5894,0;5.6922,-7.0025,0;-3.3773,2.6745,0;-2.4261,2.3659,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;

Duplicates CHEMBL5197291_m1_p7;CHEMBL5222377_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p7.sdf

Formula	C₂₁H₃₄N₃O
MW	344.52
InChIKey	GZVDOYURHQPUEQ-VZVIOJQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	3.9323
PSA	66.56
MR	105.718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.15014
PM7_Total_Energy_ev	-3885.61165
PM7_Electronic_Energy_ev	-34352.19283
PM7_Dipole_Debye	9.3892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.435
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	393.75
PM7_COSMO_Volue_cubic_ang	475.95
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	12.435
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-8.191
PM7_Electronigativity_ev	8.191
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	7.904392200754006
OPENEYE_Name	3-[3-[2-(4-octylphenyl)ethyl]-1,2,4-oxadiazol-5-yl]propylammonium
SMILES	c1cc(ccc1CCc2nc(on2)CCC[NH3+])CCCCCCCC
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CCc1noc(n1)CCC[NH3+]
InChI	1/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3/p+1/fC21H34N3O/h22H/q+1
InChI_3D	1S/C21H33N3O/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)15-16-20-23-21(25-24-20)10-8-17-22/h11-14H,2-10,15-17,22H2,1H3/p+1
AuxInfo	1/1/N:9,14,17,19,20,18,15,16,11,13,3,4,1,2,10,12,21,6,5,7,8,24,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8;s9;s11;s13;s14;s15;s17;s18s19;s16;s7d8;d7;s21;s8s23;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s24;/rC:1.3499,-3.3411,0;2.7548,-2.323,0;1.9398,-4.155,0;3.3447,-3.1369,0;1.7604,-2.4292,0;2.9401,-4.057,0;;-1.308,.9518,0;7.6346,-10.5349,0;1.1736,-1.6195,0;3.527,-4.8668,0;.5868,-.8097,0;-2.2592,1.2604,0;7.0478,-9.7251,0;4.1138,-5.6765,0;-3.2104,1.5691,0;6.461,-8.9154,0;4.7006,-6.4862,0;5.8742,-8.1057,0;5.2874,-7.296,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;.8525,-3.392,0;2.9581,-1.8661,0;1.7345,-4.6109,0;3.8418,-3.0838,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;.7688,-1.9129,0;1.5785,-1.326,0;3.1221,-5.1602,0;3.9318,-4.5734,0;.9917,-.5163,0;.1819,-1.1031,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;3.7089,-5.9699,0;4.5186,-5.3831,0;-3.686,1.7234,0;-3.3647,1.0935,0;6.8659,-8.622,0;6.0561,-9.2088,0;4.2957,-6.7796,0;5.1054,-6.1928,0;6.2791,-7.8123,0;5.4693,-8.3991,0;4.8825,-7.5894,0;5.6922,-7.0025,0;-3.3773,2.6745,0;-2.4261,2.3659,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;
Duplicates	CHEMBL5197291_m1_p7;CHEMBL5222377_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197291_m1_p7.sdf