CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186012_m1_p7 (2527829)

Formula C₂₃H₃₆N₃O

MW 370.56

InChIKey RKZAJWGGSJTOBW-RZSNLUGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 2

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 7.08

logP 5.2978

PSA 66.56

MR 114.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.15998

PM7_Total_Energy_ev -4158.36092

PM7_Electronic_Energy_ev -34385.61928

PM7_Dipole_Debye 28.13796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.012

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 452.94

PM7_COSMO_Volue_cubic_ang 496.21

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 12.012

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -7.9095

PM7_Electronigativity_ev 7.9095

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 7.624642321755028

OPENEYE_Name [(1~{S},3~{R})-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]ammonium

SMILES c1cc(ccc1c2nc(on2)C3CCC(C3)[NH3+])CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H]1CC[C@@H](C1)[NH3+]

InChI 1/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3/p+1/fC23H36N3O/h24H/q+1

InChI_3D 1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3/p+1/t20-,21+/m1/s1

AuxInfo 1/1/N:14,16,18,20,22,23,21,19,17,15,3,4,1,2,9,10,11,6,5,12,13,7,8,26,24,25,27/E:(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8s9s11;s10s11;;s6;s14;s15;s16;s17;s18;s19;s20;s21s22;s7d8;d7;s13;s8s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s26;/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;-3.8409,1.9912,0;-4.5854,1.3216,0;-3.1816,.5094,0;-2.9726,1.4919,0;-4.1768,.4089,0;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;-5.8411,-.1319,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-3.5473,2.396,0;-4.2125,2.3257,0;-4.8795,1.726,0;-5.0182,1.0711,0;-3.183,.0094,0;-2.6844,.4564,0;-2.7697,1.9489,0;-4.0738,-.0804,0;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;-5.6866,-.6075,0;-5.9957,.3436,0;-6.3167,-.2865,0;

Duplicates CHEMBL5186012_m1_p7;CHEMBL5222067_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p7.sdf

Formula	C₂₃H₃₆N₃O
MW	370.56
InChIKey	RKZAJWGGSJTOBW-RZSNLUGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	2
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	7.08
logP	5.2978
PSA	66.56
MR	114.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.15998
PM7_Total_Energy_ev	-4158.36092
PM7_Electronic_Energy_ev	-34385.61928
PM7_Dipole_Debye	28.13796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.012
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	452.94
PM7_COSMO_Volue_cubic_ang	496.21
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	12.012
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-7.9095
PM7_Electronigativity_ev	7.9095
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	7.624642321755028
OPENEYE_Name	[(1~{S},3~{R})-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]ammonium
SMILES	c1cc(ccc1c2nc(on2)C3CCC(C3)[NH3+])CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)[C@@H]1CC[C@@H](C1)[NH3+]
InChI	1/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3/p+1/fC23H36N3O/h24H/q+1
InChI_3D	1S/C23H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)22-25-23(27-26-22)20-15-16-21(24)17-20/h11-14,20-21H,2-10,15-17,24H2,1H3/p+1/t20-,21+/m1/s1
AuxInfo	1/1/N:14,16,18,20,22,23,21,19,17,15,3,4,1,2,9,10,11,6,5,12,13,7,8,26,24,25,27/E:(11,12)(13,14)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s8s9s11;s10s11;;s6;s14;s15;s16;s17;s18;s19;s20;s21s22;s7d8;d7;s13;s8s25;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s26;/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;-3.8409,1.9912,0;-4.5854,1.3216,0;-3.1816,.5094,0;-2.9726,1.4919,0;-4.1768,.4089,0;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;-5.8411,-.1319,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;-3.5473,2.396,0;-4.2125,2.3257,0;-4.8795,1.726,0;-5.0182,1.0711,0;-3.183,.0094,0;-2.6844,.4564,0;-2.7697,1.9489,0;-4.0738,-.0804,0;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;-5.6866,-.6075,0;-5.9957,.3436,0;-6.3167,-.2865,0;
Duplicates	CHEMBL5186012_m1_p7;CHEMBL5222067_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186012_m1_p7.sdf