CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190466_m1_p7 (2532693)

Formula C₂₂H₃₄N₃O

MW 356.53

InChIKey ZTTKOOHBFJWKFO-PNAXRZBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.28

logP 5.7247

PSA 55.53

MR 112.915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.51809

PM7_Total_Energy_ev -4006.84531

PM7_Electronic_Energy_ev -31558.49666

PM7_Dipole_Debye 35.55016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.544

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 448.26

PM7_COSMO_Volue_cubic_ang 480.6

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 11.544

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -7.8425

PM7_Electronigativity_ev 7.8425

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 8.308092158584358

OPENEYE_Name 5-(azetidin-1-ium-3-ylmethyl)-3-(4-decylphenyl)-1,2,4-oxadiazole

SMILES c1cc(ccc1c2nc(on2)CC3C[NH2+]C3)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)CC1C[NH2+]C1

InChI 1/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)22-24-21(26-25-22)15-19-16-23-17-19/h11-14,19,23H,2-10,15-17H2,1H3/p+1/fC22H34N3O/h23H/q+1

InChI_3D 1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)22-24-21(26-25-22)15-19-16-23-17-19/h11-14,19,23H,2-10,15-17H2,1H3/p+1

AuxInfo 1/1/N:12,15,17,19,21,22,20,18,16,13,3,4,1,2,14,9,10,6,11,5,8,7,25,23,24,26/E:(11,12)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9s10;;s6;s8s11;s12;s13;s15;s16;s17;s18;s19;s20s21;s7d8;d7;s9s10;s8s24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;/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;-4.8749,2.1091,0;-3.6152,2.7516,0;-3.9238,1.8005,0;7.6346,-10.5349,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-1.0015,0,0;.3118,.9518,0;-4.5663,3.0602,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-5.0292,1.6335,0;-5.3504,2.2634,0;-3.4608,3.2272,0;-3.1396,2.5973,0;-4.0781,1.3249,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-5.0418,3.2145,0;-4.4119,3.5358,0;

Duplicates CHEMBL5190466_m1_p7;CHEMBL5221865_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190466_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190466_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190466_m1_p7.sdf

Formula	C₂₂H₃₄N₃O
MW	356.53
InChIKey	ZTTKOOHBFJWKFO-PNAXRZBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.28
logP	5.7247
PSA	55.53
MR	112.915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.51809
PM7_Total_Energy_ev	-4006.84531
PM7_Electronic_Energy_ev	-31558.49666
PM7_Dipole_Debye	35.55016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.544
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	448.26
PM7_COSMO_Volue_cubic_ang	480.6
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	11.544
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-7.8425
PM7_Electronigativity_ev	7.8425
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	8.308092158584358
OPENEYE_Name	5-(azetidin-1-ium-3-ylmethyl)-3-(4-decylphenyl)-1,2,4-oxadiazole
SMILES	c1cc(ccc1c2nc(on2)CC3C[NH2+]C3)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)CC1C[NH2+]C1
InChI	1/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)22-24-21(26-25-22)15-19-16-23-17-19/h11-14,19,23H,2-10,15-17H2,1H3/p+1/fC22H34N3O/h23H/q+1
InChI_3D	1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-20(14-12-18)22-24-21(26-25-22)15-19-16-23-17-19/h11-14,19,23H,2-10,15-17H2,1H3/p+1
AuxInfo	1/1/N:12,15,17,19,21,22,20,18,16,13,3,4,1,2,14,9,10,6,11,5,8,7,25,23,24,26/E:(11,12)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s9s10;;s6;s8s11;s12;s13;s15;s16;s17;s18;s19;s20s21;s7d8;d7;s9s10;s8s24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;/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;-4.8749,2.1091,0;-3.6152,2.7516,0;-3.9238,1.8005,0;7.6346,-10.5349,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;6.461,-8.9154,0;3.527,-4.8668,0;5.8742,-8.1057,0;4.1138,-5.6765,0;5.2874,-7.296,0;4.7006,-6.4862,0;-1.0015,0,0;.3118,.9518,0;-4.5663,3.0602,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-5.0292,1.6335,0;-5.3504,2.2634,0;-3.4608,3.2272,0;-3.1396,2.5973,0;-4.0781,1.3249,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;1.9485,-3.5407,0;2.7582,-2.9539,0;-2.4135,.7848,0;-2.1049,1.736,0;7.4527,-9.4317,0;6.6429,-10.0185,0;2.5353,-4.3505,0;3.345,-3.7636,0;6.8659,-8.622,0;6.0561,-9.2088,0;3.1221,-5.1602,0;3.9318,-4.5734,0;6.2791,-7.8123,0;5.4693,-8.3991,0;3.7089,-5.9699,0;4.5186,-5.3831,0;5.6922,-7.0025,0;4.8825,-7.5894,0;4.2957,-6.7796,0;5.1054,-6.1928,0;-5.0418,3.2145,0;-4.4119,3.5358,0;
Duplicates	CHEMBL5190466_m1_p7;CHEMBL5221865_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190466_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190466_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190466_m1_p7.sdf