CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197808_m1_p7 (2540705)

Formula C₁₇H₂₆N₃O

MW 288.41

InChIKey GFCBVMFYPCMUIJ-PWPODHLMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 6

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 0

XLogP3 0

XLogP 4.52

logP 3.0339

PSA 66.56

MR 87.2801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.76238

PM7_Total_Energy_ev -3285.24405

PM7_Electronic_Energy_ev -23727.03159

PM7_Dipole_Debye 30.53851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.548

PM7_LUMO_Energy_ev -4.019

PM7_COSMO_Area_square_ang 362.27

PM7_COSMO_Volue_cubic_ang 383.04

PM7_Electron_Affinity_ev 4.019

PM7_Ionization_Energy_ev 11.548

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 8.04660276929207

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

SMILES c1cc(ccc1c2nc(on2)CCC[NH3+])CCCCCC

Canonical_SMILES CCCCCCc1ccc(cc1)c1noc(n1)CCC[NH3+]

InChI 1/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3/p+1/fC17H26N3O/h18H/q+1

InChI_3D 1S/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3/p+1

AuxInfo 1/1/N:9,12,15,16,13,14,10,11,3,4,1,2,17,6,5,8,7,20,18,19,21/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s8;s9;s10;s11;s12;s13s15;s14;s7d8;d7;s17;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;/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;5.2874,-7.296,0;2.3533,-3.2473,0;-2.2592,1.2604,0;4.7006,-6.4862,0;2.9401,-4.057,0;-3.2104,1.5691,0;4.1138,-5.6765,0;3.527,-4.8668,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;4.8825,-7.5894,0;5.6922,-7.0025,0;5.5808,-7.7008,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;5.1054,-6.1928,0;4.2957,-6.7796,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.686,1.7234,0;-3.3647,1.0935,0;4.5186,-5.3831,0;3.7089,-5.9699,0;3.1221,-5.1602,0;3.9318,-4.5734,0;-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 CHEMBL5197808_m1_p7;CHEMBL5222381_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p7.sdf

Formula	C₁₇H₂₆N₃O
MW	288.41
InChIKey	GFCBVMFYPCMUIJ-PWPODHLMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	6
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	0
XLogP3	0
XLogP	4.52
logP	3.0339
PSA	66.56
MR	87.2801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.76238
PM7_Total_Energy_ev	-3285.24405
PM7_Electronic_Energy_ev	-23727.03159
PM7_Dipole_Debye	30.53851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.548
PM7_LUMO_Energy_ev	-4.019
PM7_COSMO_Area_square_ang	362.27
PM7_COSMO_Volue_cubic_ang	383.04
PM7_Electron_Affinity_ev	4.019
PM7_Ionization_Energy_ev	11.548
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	8.04660276929207
OPENEYE_Name	3-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]propylammonium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH3+])CCCCCC
Canonical_SMILES	CCCCCCc1ccc(cc1)c1noc(n1)CCC[NH3+]
InChI	1/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3/p+1/fC17H26N3O/h18H/q+1
InChI_3D	1S/C17H25N3O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-19-16(21-20-17)8-6-13-18/h9-12H,2-8,13,18H2,1H3/p+1
AuxInfo	1/1/N:9,12,15,16,13,14,10,11,3,4,1,2,17,6,5,8,7,20,18,19,21/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6;s8;s9;s10;s11;s12;s13s15;s14;s7d8;d7;s17;s8s19;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;/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;5.2874,-7.296,0;2.3533,-3.2473,0;-2.2592,1.2604,0;4.7006,-6.4862,0;2.9401,-4.057,0;-3.2104,1.5691,0;4.1138,-5.6765,0;3.527,-4.8668,0;-2.9017,2.5202,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;4.8825,-7.5894,0;5.6922,-7.0025,0;5.5808,-7.7008,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;5.1054,-6.1928,0;4.2957,-6.7796,0;2.5353,-4.3505,0;3.345,-3.7636,0;-3.686,1.7234,0;-3.3647,1.0935,0;4.5186,-5.3831,0;3.7089,-5.9699,0;3.1221,-5.1602,0;3.9318,-4.5734,0;-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	CHEMBL5197808_m1_p7;CHEMBL5222381_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197808_m1_p7.sdf