CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190630_m1_p7 (2532876)

Formula C₂₂H₃₆N₃O

MW 358.55

InChIKey NSNKEJSATALQFX-MADOIUBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 14

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 7

logP 4.5456

PSA 55.53

MR 111.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.17061

PM7_Total_Energy_ev -4034.98076

PM7_Electronic_Energy_ev -32140.36261

PM7_Dipole_Debye 33.02909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 463.97

PM7_COSMO_Volue_cubic_ang 496.97

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 8.192363180901143

OPENEYE_Name 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methyl-ammonium

SMILES c1cc(ccc1c2nc(on2)CCC[NH2+]C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCC[NH2+]C

InChI 1/C22H35N3O/c1-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)22-24-21(26-25-22)13-11-18-23-2/h14-17,23H,3-13,18H2,1-2H3/p+1/fC22H36N3O/h23H/q+1

InChI_3D 1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)22-24-21(26-25-22)13-11-18-23-2/h14-17,23H,3-13,18H2,1-2H3/p+1

AuxInfo 1/1/N:9,10,13,16,18,20,21,19,17,14,15,11,12,3,4,1,2,22,6,5,8,7,25,23,24,26/E:(14,15)(16,17)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19s20;s15;s7d8;d7;s10s22;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;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;7.6346,-10.5349,0;-6.0639,2.4949,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;-3.2104,1.5691,0;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;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;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;-3.3647,1.0935,0;-3.0561,2.0446,0;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;-4.3159,1.4021,0;-4.0072,2.3533,0;-5.267,1.7107,0;-4.9584,2.6619,0;

Duplicates CHEMBL5190630_m1_p7;CHEMBL5221887_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190630_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190630_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190630_m1_p7.sdf

Formula	C₂₂H₃₆N₃O
MW	358.55
InChIKey	NSNKEJSATALQFX-MADOIUBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	14
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	7
logP	4.5456
PSA	55.53
MR	111.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.17061
PM7_Total_Energy_ev	-4034.98076
PM7_Electronic_Energy_ev	-32140.36261
PM7_Dipole_Debye	33.02909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	463.97
PM7_COSMO_Volue_cubic_ang	496.97
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	8.192363180901143
OPENEYE_Name	3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methyl-ammonium
SMILES	c1cc(ccc1c2nc(on2)CCC[NH2+]C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1noc(n1)CCC[NH2+]C
InChI	1/C22H35N3O/c1-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)22-24-21(26-25-22)13-11-18-23-2/h14-17,23H,3-13,18H2,1-2H3/p+1/fC22H36N3O/h23H/q+1
InChI_3D	1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-12-19-14-16-20(17-15-19)22-24-21(26-25-22)13-11-18-23-2/h14-17,23H,3-13,18H2,1-2H3/p+1
AuxInfo	1/1/N:9,10,13,16,18,20,21,19,17,14,15,11,12,3,4,1,2,22,6,5,8,7,25,23,24,26/E:(14,15)(16,17)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19s20;s15;s7d8;d7;s10s22;s8s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;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;7.6346,-10.5349,0;-6.0639,2.4949,0;2.3533,-3.2473,0;-2.2592,1.2604,0;7.0478,-9.7251,0;2.9401,-4.057,0;-3.2104,1.5691,0;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;-4.1616,1.8777,0;-1.0015,0,0;.3118,.9518,0;-5.1127,2.1863,0;-.5007,1.5426,0;-.3211,-1.7726,0;1.7844,-.2467,0;.5609,-2.9915,0;2.6682,-1.4643,0;7.2298,-10.8283,0;8.0395,-10.2414,0;7.928,-10.9397,0;-6.2182,2.0193,0;-5.9096,2.9705,0;-6.5395,2.6492,0;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;-3.3647,1.0935,0;-3.0561,2.0446,0;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;-4.3159,1.4021,0;-4.0072,2.3533,0;-5.267,1.7107,0;-4.9584,2.6619,0;
Duplicates	CHEMBL5190630_m1_p7;CHEMBL5221887_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190630_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190630_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190630_m1_p7.sdf