CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112027_m2_s0_p0 (13147)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey XGVNNNHSPKFHGR-YAAZJLJLNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.469

PSA 61.04

MR 80.6922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.0802

PM7_Total_Energy_ev -3224.416

PM7_Electronic_Energy_ev -21815.19162

PM7_Dipole_Debye 2.98719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 334.73

PM7_COSMO_Volue_cubic_ang 356.93

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.009744265549184

OPENEYE_Name (1~{R})-1-[4-(3-imidazol-1-ium-3-id-4-ylpropoxy)phenyl]butan-1-ol

SMILES c1cc(ccc1C(CCC)O)OCCCc2c[nH+]c[n-]2

Canonical_SMILES CCC[C@H](c1ccc(cc1)OCCCc1[nH]c[nH]c1)O

InChI 1/C16H21N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16,19H,2-5,10H2,1H3/q-1/p+1/fC16H22N2O2/h17H/q

InChI_3D 1S/C16H23N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16-19H,2-5,10H2,1H3/t16-/m1/s1

AuxInfo 1/1/N:10,12,13,14,11,1,2,3,4,15,5,6,7,9,8,16,18,17,19,20/E:(6,7)(8,9)/F:m/E:m/CRV:18-1/rA:42cCCCCCCCCCCCCCCCCN-N+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10;s11;s12;s13;s7s14;s6s9;s5d6;s16;s8s15;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-4.4559,-3.0562,0;-4.6395,-4.7815,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-5.0424,-3.8662,0;-3.0433,-4.079,0;.3065,-.9519,0;-9.02,-3.4428,0;-.2824,-1.7601,0;-8.0256,-3.5487,0;-.8712,-2.5684,0;-7.0312,-3.6545,0;-1.4601,-3.3766,0;-6.0368,-3.7604,0;1.3079,-.9519,0;.8072,.5907,0;-6.1427,-4.7547,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-4.9346,-5.1852,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;-9.0729,-3.94,0;-8.967,-2.9456,0;-9.5171,-3.3899,0;.1218,-2.0546,0;-.6865,-1.4657,0;-7.9726,-3.0515,0;-8.0785,-4.0458,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-6.9783,-3.1573,0;-7.0841,-4.1517,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-5.9839,-3.2632,0;.8064,1.0907,0;-6.5997,-4.9575,0;

Duplicates CHEMBL112027_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p0.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	XGVNNNHSPKFHGR-YAAZJLJLNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.469
PSA	61.04
MR	80.6922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.0802
PM7_Total_Energy_ev	-3224.416
PM7_Electronic_Energy_ev	-21815.19162
PM7_Dipole_Debye	2.98719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	334.73
PM7_COSMO_Volue_cubic_ang	356.93
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.009744265549184
OPENEYE_Name	(1~{R})-1-[4-(3-imidazol-1-ium-3-id-4-ylpropoxy)phenyl]butan-1-ol
SMILES	c1cc(ccc1C(CCC)O)OCCCc2c[nH+]c[n-]2
Canonical_SMILES	CCC[C@H](c1ccc(cc1)OCCCc1[nH]c[nH]c1)O
InChI	1/C16H21N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16,19H,2-5,10H2,1H3/q-1/p+1/fC16H22N2O2/h17H/q
InChI_3D	1S/C16H23N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16-19H,2-5,10H2,1H3/t16-/m1/s1
AuxInfo	1/1/N:10,12,13,14,11,1,2,3,4,15,5,6,7,9,8,16,18,17,19,20/E:(6,7)(8,9)/F:m/E:m/CRV:18-1/rA:42cCCCCCCCCCCCCCCCCN-N+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10;s11;s12;s13;s7s14;s6s9;s5d6;s16;s8s15;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-4.4559,-3.0562,0;-4.6395,-4.7815,0;-3.4563,-3.1626,0;-3.64,-4.8879,0;;1.6196,0,0;-5.0424,-3.8662,0;-3.0433,-4.079,0;.3065,-.9519,0;-9.02,-3.4428,0;-.2824,-1.7601,0;-8.0256,-3.5487,0;-.8712,-2.5684,0;-7.0312,-3.6545,0;-1.4601,-3.3766,0;-6.0368,-3.7604,0;1.3079,-.9519,0;.8072,.5907,0;-6.1427,-4.7547,0;-2.0489,-4.1848,0;-4.6593,-2.5995,0;-4.9346,-5.1852,0;-3.1631,-2.7576,0;-3.4386,-5.3455,0;-.4756,.1543,0;2.0953,.1539,0;-9.0729,-3.94,0;-8.967,-2.9456,0;-9.5171,-3.3899,0;.1218,-2.0546,0;-.6865,-1.4657,0;-7.9726,-3.0515,0;-8.0785,-4.0458,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-6.9783,-3.1573,0;-7.0841,-4.1517,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-5.9839,-3.2632,0;.8064,1.0907,0;-6.5997,-4.9575,0;
Duplicates	CHEMBL112027_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p0.sdf