CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196553_m1_p7 (2539355)

Formula C₂₂H₃₄N₃O

MW 356.53

InChIKey ASFYSVRBFDPJGW-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 11

Unbranched_Chain 10

Chiral_Centers 1

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 6.45

logP 6.0397

PSA 55.53

MR 112.915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.94859

PM7_Total_Energy_ev -4007.65447

PM7_Electronic_Energy_ev -31546.4475

PM7_Dipole_Debye 37.40513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.582

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 448.31

PM7_COSMO_Volue_cubic_ang 477.87

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 11.582

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -7.856

PM7_Electronigativity_ev 7.856

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 8.281902308105206

OPENEYE_Name 3-(4-decylphenyl)-5-[(3~{R})-pyrrolidin-1-ium-3-yl]-1,2,4-oxadiazole

SMILES c1cc(ccc1c2nc(on2)C3CC[NH2+]C3)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@H]1C[NH2+]CC1

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

InChI_3D 1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-24-22(26-25-21)20-15-16-23-17-20/h11-14,20,23H,2-10,15-17H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:13,15,17,19,21,22,20,18,16,14,3,4,1,2,9,10,11,6,5,12,7,8,25,23,24,26/E:(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8s9s11;;s6;s13;s14;s15;s16;s17;s18;s19;s20s21;s7d8;d7;s10s11;s8s24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;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;-3.9688,1.5946,0;-4.1761,2.5728,0;-2.5648,2.4067,0;-2.9726,1.4919,0;7.6346,-10.5349,0;2.3533,-3.2473,0;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;-3.3125,3.0777,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-3.9682,1.0946,0;-4.466,1.5422,0;-4.6514,2.4176,0;-4.381,3.0288,0;-2.2713,2.8115,0;-2.1318,2.1568,0;-3.0759,1.0027,0;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;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;-3.6081,3.481,0;-2.9419,3.4133,0;

Duplicates CHEMBL5196553_m1_p7;CHEMBL5222261_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196553_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196553_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196553_m1_p7.sdf

Formula	C₂₂H₃₄N₃O
MW	356.53
InChIKey	ASFYSVRBFDPJGW-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	11
Unbranched_Chain	10
Chiral_Centers	1
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	6.45
logP	6.0397
PSA	55.53
MR	112.915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.94859
PM7_Total_Energy_ev	-4007.65447
PM7_Electronic_Energy_ev	-31546.4475
PM7_Dipole_Debye	37.40513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.582
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	448.31
PM7_COSMO_Volue_cubic_ang	477.87
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	11.582
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-7.856
PM7_Electronigativity_ev	7.856
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	8.281902308105206
OPENEYE_Name	3-(4-decylphenyl)-5-[(3~{R})-pyrrolidin-1-ium-3-yl]-1,2,4-oxadiazole
SMILES	c1cc(ccc1c2nc(on2)C3CC[NH2+]C3)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@H]1C[NH2+]CC1
InChI	1/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-24-22(26-25-21)20-15-16-23-17-20/h11-14,20,23H,2-10,15-17H2,1H3/p+1/fC22H34N3O/h23H/q+1
InChI_3D	1S/C22H33N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)21-24-22(26-25-21)20-15-16-23-17-20/h11-14,20,23H,2-10,15-17H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:13,15,17,19,21,22,20,18,16,14,3,4,1,2,9,10,11,6,5,12,7,8,25,23,24,26/E:(11,12)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8s9s11;;s6;s13;s14;s15;s16;s17;s18;s19;s20s21;s7d8;d7;s10s11;s8s24;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;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;-3.9688,1.5946,0;-4.1761,2.5728,0;-2.5648,2.4067,0;-2.9726,1.4919,0;7.6346,-10.5349,0;2.3533,-3.2473,0;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;-3.3125,3.0777,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-3.9682,1.0946,0;-4.466,1.5422,0;-4.6514,2.4176,0;-4.381,3.0288,0;-2.2713,2.8115,0;-2.1318,2.1568,0;-3.0759,1.0027,0;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;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;-3.6081,3.481,0;-2.9419,3.4133,0;
Duplicates	CHEMBL5196553_m1_p7;CHEMBL5222261_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196553_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196553_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196553_m1_p7.sdf