CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192924_m1_p7 (2535372)

Formula C₂₀H₃₂N₃O₂

MW 346.49

InChIKey OFUOFXVVNFPBAZ-XYXPJXJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 4.0405

PSA 75.79

MR 103.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.97087

PM7_Total_Energy_ev -4030.0192

PM7_Electronic_Energy_ev -30342.05368

PM7_Dipole_Debye 36.13388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.082

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 434.42

PM7_COSMO_Volue_cubic_ang 456.96

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 11.082

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -7.556

PM7_Electronigativity_ev 7.556

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 8.096020419739082

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

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

Canonical_SMILES CCCCCCCCCOc1ccc(cc1)c1noc(n1)CCC[NH3+]

InChI 1/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3/p+1/fC20H32N3O2/h21H/q+1

InChI_3D 1S/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3/p+1

AuxInfo 1/1/N:9,11,13,14,15,16,17,18,12,10,1,2,3,4,19,20,5,6,8,7,23,21,22,25,24/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;s13;s14;s15;s16;s17;s12;s18;s7d8;d7;s19;s8s22;s6s20;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;s23;s23;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;11.3052,-2.3174,0;-2.2592,1.2604,0;10.3105,-2.4207,0;-3.2104,1.5691,0;9.3159,-2.524,0;8.3212,-2.6274,0;7.3266,-2.7307,0;6.3319,-2.834,0;5.3373,-2.9373,0;4.3426,-3.0407,0;-2.9017,2.5202,0;3.348,-3.144,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;11.2535,-1.82,0;11.3568,-2.8147,0;11.8025,-2.2657,0;-2.4135,.7848,0;-2.1049,1.736,0;10.3622,-2.918,0;10.2589,-1.9234,0;-3.686,1.7234,0;-3.3647,1.0935,0;9.3675,-3.0213,0;9.2642,-2.0267,0;8.3729,-3.1247,0;8.2696,-2.13,0;7.3782,-3.228,0;7.2749,-2.2334,0;6.3836,-3.3313,0;6.2803,-2.3367,0;5.3889,-3.4347,0;5.2856,-2.44,0;4.3943,-3.538,0;4.291,-2.5433,0;-3.3773,2.6745,0;-2.4261,2.3659,0;3.3996,-3.6413,0;3.2963,-2.6467,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;

Duplicates CHEMBL5192924_m1_p7;CHEMBL5222308_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p7.sdf

Formula	C₂₀H₃₂N₃O₂
MW	346.49
InChIKey	OFUOFXVVNFPBAZ-XYXPJXJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	4.0405
PSA	75.79
MR	103.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.97087
PM7_Total_Energy_ev	-4030.0192
PM7_Electronic_Energy_ev	-30342.05368
PM7_Dipole_Debye	36.13388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.082
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	434.42
PM7_COSMO_Volue_cubic_ang	456.96
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	11.082
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-7.556
PM7_Electronigativity_ev	7.556
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	8.096020419739082
OPENEYE_Name	3-[3-(4-nonoxyphenyl)-1,2,4-oxadiazol-5-yl]propylammonium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH3+])OCCCCCCCCC
Canonical_SMILES	CCCCCCCCCOc1ccc(cc1)c1noc(n1)CCC[NH3+]
InChI	1/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3/p+1/fC20H32N3O2/h21H/q+1
InChI_3D	1S/C20H31N3O2/c1-2-3-4-5-6-7-8-16-24-18-13-11-17(12-14-18)20-22-19(25-23-20)10-9-15-21/h11-14H,2-10,15-16,21H2,1H3/p+1
AuxInfo	1/1/N:9,11,13,14,15,16,17,18,12,10,1,2,3,4,19,20,5,6,8,7,23,21,22,25,24/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;s13;s14;s15;s16;s17;s12;s18;s7d8;d7;s19;s8s22;s6s20;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;s23;s23;s23;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;11.3052,-2.3174,0;-2.2592,1.2604,0;10.3105,-2.4207,0;-3.2104,1.5691,0;9.3159,-2.524,0;8.3212,-2.6274,0;7.3266,-2.7307,0;6.3319,-2.834,0;5.3373,-2.9373,0;4.3426,-3.0407,0;-2.9017,2.5202,0;3.348,-3.144,0;-1.0015,0,0;.3118,.9518,0;-2.5931,3.4714,0;-.5007,1.5426,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;11.2535,-1.82,0;11.3568,-2.8147,0;11.8025,-2.2657,0;-2.4135,.7848,0;-2.1049,1.736,0;10.3622,-2.918,0;10.2589,-1.9234,0;-3.686,1.7234,0;-3.3647,1.0935,0;9.3675,-3.0213,0;9.2642,-2.0267,0;8.3729,-3.1247,0;8.2696,-2.13,0;7.3782,-3.228,0;7.2749,-2.2334,0;6.3836,-3.3313,0;6.2803,-2.3367,0;5.3889,-3.4347,0;5.2856,-2.44,0;4.3943,-3.538,0;4.291,-2.5433,0;-3.3773,2.6745,0;-2.4261,2.3659,0;3.3996,-3.6413,0;3.2963,-2.6467,0;-3.0687,3.6257,0;-2.1175,3.3171,0;-2.4388,3.947,0;
Duplicates	CHEMBL5192924_m1_p7;CHEMBL5222308_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192924_m1_p7.sdf