CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112181_t0 (13333)

Formula C₁₇H₂₁N₃O₄

MW 331.37

InChIKey WYHCBWCUGVVHSJ-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.8545

PSA 107.8

MR 89.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.70623

PM7_Total_Energy_ev -4110.05762

PM7_Electronic_Energy_ev -28559.68922

PM7_Dipole_Debye 3.90154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 368.29

PM7_COSMO_Volue_cubic_ang 398.36

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.2758530205581717

OPENEYE_Name (5~{E})-5-hydroxyimino-5-[4-[3-(1~{H}-imidazol-4-yl)propoxy]phenyl]pentanoic acid

SMILES c1cc(ccc1C(=NO)CCCC(=O)O)OCCCc2c[nH]cn2

Canonical_SMILES O/N=C(/c1ccc(cc1)OCCCc1c[nH]cn1)CCCC(=O)O

InChI 1/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,23H,1-5,10H2,(H,18,19)(H,21,22)/f/h18,21H

InChI_3D 1S/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,23H,1-5,10H2,(H,18,19)(H,21,22)/b20-16+

AuxInfo 1/1/N:16,15,12,13,14,1,2,3,4,17,5,6,7,9,8,10,11,20,18,19,21,22,23,24/E:(6,7)(8,9)(21,22)/F:16,15,12,13,14,1,2,3,4,17,5,6,7,9,8,10,11,20,18,19,22,21,23,24/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11;s12;s13s14;s15;d6s9;w10;s5s6;d11;s11;s19;s8s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;s23;/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;-6.0368,-3.7604,0;-8.3922,-6.9933,0;-.2824,-1.7601,0;-6.6257,-4.5686,0;-7.8034,-6.1851,0;-.8712,-2.5684,0;-7.2145,-5.3768,0;-1.4601,-3.3766,0;1.3079,-.9519,0;-6.4423,-2.8463,0;.8072,.5907,0;-9.3866,-6.8874,0;-7.9867,-7.9074,0;-7.4367,-2.7404,0;-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;.1218,-2.0546,0;-.6865,-1.4657,0;-6.2215,-4.863,0;-7.0298,-4.2742,0;-8.2075,-5.8906,0;-7.3993,-6.4795,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-6.8104,-5.6713,0;-7.6186,-5.0824,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;-8.2811,-8.3115,0;-7.6395,-2.2834,0;

Duplicates CHEMBL112181_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t0.sdf

Formula	C₁₇H₂₁N₃O₄
MW	331.37
InChIKey	WYHCBWCUGVVHSJ-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.8545
PSA	107.8
MR	89.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.70623
PM7_Total_Energy_ev	-4110.05762
PM7_Electronic_Energy_ev	-28559.68922
PM7_Dipole_Debye	3.90154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	368.29
PM7_COSMO_Volue_cubic_ang	398.36
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.2758530205581717
OPENEYE_Name	(5~{E})-5-hydroxyimino-5-[4-[3-(1~{H}-imidazol-4-yl)propoxy]phenyl]pentanoic acid
SMILES	c1cc(ccc1C(=NO)CCCC(=O)O)OCCCc2c[nH]cn2
Canonical_SMILES	O/N=C(/c1ccc(cc1)OCCCc1c[nH]cn1)CCCC(=O)O
InChI	1/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,23H,1-5,10H2,(H,18,19)(H,21,22)/f/h18,21H
InChI_3D	1S/C17H21N3O4/c21-17(22)5-1-4-16(20-23)13-6-8-15(9-7-13)24-10-2-3-14-11-18-12-19-14/h6-9,11-12,23H,1-5,10H2,(H,18,19)(H,21,22)/b20-16+
AuxInfo	1/1/N:16,15,12,13,14,1,2,3,4,17,5,6,7,9,8,10,11,20,18,19,21,22,23,24/E:(6,7)(8,9)(21,22)/F:16,15,12,13,14,1,2,3,4,17,5,6,7,9,8,10,11,20,18,19,22,21,23,24/E:(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11;s12;s13s14;s15;d6s9;w10;s5s6;d11;s11;s19;s8s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;s23;/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;-6.0368,-3.7604,0;-8.3922,-6.9933,0;-.2824,-1.7601,0;-6.6257,-4.5686,0;-7.8034,-6.1851,0;-.8712,-2.5684,0;-7.2145,-5.3768,0;-1.4601,-3.3766,0;1.3079,-.9519,0;-6.4423,-2.8463,0;.8072,.5907,0;-9.3866,-6.8874,0;-7.9867,-7.9074,0;-7.4367,-2.7404,0;-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;.1218,-2.0546,0;-.6865,-1.4657,0;-6.2215,-4.863,0;-7.0298,-4.2742,0;-8.2075,-5.8906,0;-7.3993,-6.4795,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-6.8104,-5.6713,0;-7.6186,-5.0824,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;-8.2811,-8.3115,0;-7.6395,-2.2834,0;
Duplicates	CHEMBL112181_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112181_t0.sdf