CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112202_m2_s0_p0 (13363)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey CQQKTWATUNSKSQ-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 8

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 2.34

logP 3.3249

PSA 61.04

MR 80.6922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.24328

PM7_Total_Energy_ev -3224.45917

PM7_Electronic_Energy_ev -21929.62733

PM7_Dipole_Debye 5.53398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 330.8

PM7_COSMO_Volue_cubic_ang 357.62

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.2022302116635433

OPENEYE_Name (1~{S})-1-[4-(3-imidazol-1-ium-3-id-4-ylpropoxy)phenyl]-2-methyl-propan-1-ol

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

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

InChI 1/C16H21N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16,19H,3-4,9H2,1-2H3/q-1/p+1/fC16H22N2O2/h17H/q

InChI_3D 1S/C16H23N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16-19H,3-4,9H2,1-2H3/t16-/m0/s1

AuxInfo 1/1/N:10,11,13,12,1,2,3,4,14,5,6,16,7,9,8,15,18,17,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/CRV:18-1/rA:42cCCCCCCCCCCCCCCCCN-N+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s12;s13;s7;s10s11s15;s6s9;s5d6;s15;s8s14;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;/rC:-4.6395,-4.7815,0;-4.4559,-3.0562,0;-3.64,-4.8879,0;-3.4563,-3.1626,0;;1.6196,0,0;-5.0424,-3.8662,0;-3.0433,-4.079,0;.3065,-.9519,0;-7.137,-4.6489,0;-8.0256,-3.5487,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-6.0368,-3.7604,0;-7.0312,-3.6545,0;1.3079,-.9519,0;.8072,.5907,0;-5.931,-2.766,0;-2.0489,-4.1848,0;-4.9346,-5.1852,0;-4.6593,-2.5995,0;-3.4386,-5.3455,0;-3.1631,-2.7576,0;-.4756,.1543,0;2.0953,.1539,0;-6.6398,-4.7018,0;-7.6342,-4.596,0;-7.19,-5.1461,0;-8.0785,-4.0458,0;-7.9726,-3.0515,0;-8.5228,-3.4957,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-6.0897,-4.2575,0;-6.9783,-3.1573,0;.8064,1.0907,0;-6.3351,-2.4715,0;

Duplicates CHEMBL112202_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p0.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	CQQKTWATUNSKSQ-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	8
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	2.34
logP	3.3249
PSA	61.04
MR	80.6922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.24328
PM7_Total_Energy_ev	-3224.45917
PM7_Electronic_Energy_ev	-21929.62733
PM7_Dipole_Debye	5.53398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	330.8
PM7_COSMO_Volue_cubic_ang	357.62
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.2022302116635433
OPENEYE_Name	(1~{S})-1-[4-(3-imidazol-1-ium-3-id-4-ylpropoxy)phenyl]-2-methyl-propan-1-ol
SMILES	c1cc(ccc1C(C(C)C)O)OCCCc2c[nH+]c[n-]2
Canonical_SMILES	O[C@H](c1ccc(cc1)OCCCc1[nH]c[nH]c1)C(C)C
InChI	1/C16H21N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16,19H,3-4,9H2,1-2H3/q-1/p+1/fC16H22N2O2/h17H/q
InChI_3D	1S/C16H23N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16-19H,3-4,9H2,1-2H3/t16-/m0/s1
AuxInfo	1/1/N:10,11,13,12,1,2,3,4,14,5,6,16,7,9,8,15,18,17,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/CRV:18-1/rA:42cCCCCCCCCCCCCCCCCN-N+OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s12;s13;s7;s10s11s15;s6s9;s5d6;s15;s8s14;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s19;/rC:-4.6395,-4.7815,0;-4.4559,-3.0562,0;-3.64,-4.8879,0;-3.4563,-3.1626,0;;1.6196,0,0;-5.0424,-3.8662,0;-3.0433,-4.079,0;.3065,-.9519,0;-7.137,-4.6489,0;-8.0256,-3.5487,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;-6.0368,-3.7604,0;-7.0312,-3.6545,0;1.3079,-.9519,0;.8072,.5907,0;-5.931,-2.766,0;-2.0489,-4.1848,0;-4.9346,-5.1852,0;-4.6593,-2.5995,0;-3.4386,-5.3455,0;-3.1631,-2.7576,0;-.4756,.1543,0;2.0953,.1539,0;-6.6398,-4.7018,0;-7.6342,-4.596,0;-7.19,-5.1461,0;-8.0785,-4.0458,0;-7.9726,-3.0515,0;-8.5228,-3.4957,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2753,-2.2739,0;-.4671,-2.8628,0;-1.8642,-3.0822,0;-1.056,-3.671,0;-6.0897,-4.2575,0;-6.9783,-3.1573,0;.8064,1.0907,0;-6.3351,-2.4715,0;
Duplicates	CHEMBL112202_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p0.sdf