CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102112_m2_s0 (2278)

Formula C₂₂H₂₂NO₅

MW 380.42

InChIKey IAIQZRIQFGXCEB-VPHVHADDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.1756

PSA 99.88

MR 106.767

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.1724

PM7_Total_Energy_ev -4663.51918

PM7_Electronic_Energy_ev -38362.18434

PM7_Dipole_Debye 25.15743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.103

PM7_LUMO_Energy_ev 0.604

PM7_COSMO_Area_square_ang 377.08

PM7_COSMO_Volue_cubic_ang 457.07

PM7_Electron_Affinity_ev -0.604

PM7_Ionization_Energy_ev 5.103

PM7_Energy_Gap_ev 5.707

PM7_Global_Hardness_ev 2.8535

PM7_Global_Softness_ev 0.35044681969511127

PM7_Chemical_Potential_ev -2.2495

PM7_Electronigativity_ev 2.2495

PM7_Back_Donation_Energy_ev -0.713375

PM7_Electrophilicity_ev 0.8866743034869459

OPENEYE_Name (3~{R},5~{S})-3,5-dihydroxy-6-[(2-methyl-4-phenyl-3-quinolyl)oxy]hexanoate

SMILES c1ccc(cc1)c2c3ccccc3nc(c2OCC(CC(CC(=O)[O-])O)O)C

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)nc2c(c1c1ccccc1)cccc2

InChI 1/C22H23NO5/c1-14-22(28-13-17(25)11-16(24)12-20(26)27)21(15-7-3-2-4-8-15)18-9-5-6-10-19(18)23-14/h2-10,16-17,24-25H,11-13H2,1H3,(H,26,27)/p-1/fC22H22NO5/q-1

InChI_3D 1S/C22H23NO5/c1-14-22(28-13-17(25)11-16(24)12-20(26)27)21(15-7-3-2-4-8-15)18-9-5-6-10-19(18)23-14/h2-10,16-17,24-25H,11-13H2,1H3,(H,26,27)/t16-,17+/m1/s1

AuxInfo 1/1/N:17,1,3,4,2,5,7,8,6,9,19,18,20,15,11,21,22,10,13,16,12,14,23,26,27,24,25,28/E:(3,4)(7,8)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10s11;d9s10;d12;s14;;s15;s16;;;s18s19;s19s20;s13d15;s16;d16;s21;s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;/rC:2.5829,-4.2656,0;;1.7182,-3.7633,0;3.4532,-3.773,0;0,1.0089,0;.8707,-.4993,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,1.5185,0;1.7371,0,0;2.5941,-2.2553,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;10.204,2.08,0;4.3535,1.4968,0;9.3352,1.5849,0;7.5976,.5946,0;5.8599,-.3957,0;8.4664,1.0897,0;6.7287,.0995,0;2.6125,1.5125,0;10.2096,3.08,0;11.0672,1.5751,0;8.9615,.2209,0;7.2239,-.7693,0;4.9911,-.8908,0;2.5801,-4.7656,0;-.4326,-.2506,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4338,1.2576,0;.8712,-.9993,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;9.5828,1.1505,0;9.0876,2.0193,0;7.8451,.1602,0;7.35,1.029,0;6.1075,-.8301,0;5.6124,.0387,0;8.2188,1.5241,0;6.4812,.5339,0;9.4615,.2181,0;7.7239,-.7722,0;

Duplicates CHEMBL102112_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102112_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102112_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102112_m2_s0.sdf

Formula	C₂₂H₂₂NO₅
MW	380.42
InChIKey	IAIQZRIQFGXCEB-VPHVHADDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.1756
PSA	99.88
MR	106.767
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.1724
PM7_Total_Energy_ev	-4663.51918
PM7_Electronic_Energy_ev	-38362.18434
PM7_Dipole_Debye	25.15743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.103
PM7_LUMO_Energy_ev	0.604
PM7_COSMO_Area_square_ang	377.08
PM7_COSMO_Volue_cubic_ang	457.07
PM7_Electron_Affinity_ev	-0.604
PM7_Ionization_Energy_ev	5.103
PM7_Energy_Gap_ev	5.707
PM7_Global_Hardness_ev	2.8535
PM7_Global_Softness_ev	0.35044681969511127
PM7_Chemical_Potential_ev	-2.2495
PM7_Electronigativity_ev	2.2495
PM7_Back_Donation_Energy_ev	-0.713375
PM7_Electrophilicity_ev	0.8866743034869459
OPENEYE_Name	(3~{R},5~{S})-3,5-dihydroxy-6-[(2-methyl-4-phenyl-3-quinolyl)oxy]hexanoate
SMILES	c1ccc(cc1)c2c3ccccc3nc(c2OCC(CC(CC(=O)[O-])O)O)C
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)nc2c(c1c1ccccc1)cccc2
InChI	1/C22H23NO5/c1-14-22(28-13-17(25)11-16(24)12-20(26)27)21(15-7-3-2-4-8-15)18-9-5-6-10-19(18)23-14/h2-10,16-17,24-25H,11-13H2,1H3,(H,26,27)/p-1/fC22H22NO5/q-1
InChI_3D	1S/C22H23NO5/c1-14-22(28-13-17(25)11-16(24)12-20(26)27)21(15-7-3-2-4-8-15)18-9-5-6-10-19(18)23-14/h2-10,16-17,24-25H,11-13H2,1H3,(H,26,27)/t16-,17+/m1/s1
AuxInfo	1/1/N:17,1,3,4,2,5,7,8,6,9,19,18,20,15,11,21,22,10,13,16,12,14,23,26,27,24,25,28/E:(3,4)(7,8)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;s10s11;d9s10;d12;s14;;s15;s16;;;s18s19;s19s20;s13d15;s16;d16;s21;s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;/rC:2.5829,-4.2656,0;;1.7182,-3.7633,0;3.4532,-3.773,0;0,1.0089,0;.8707,-.4993,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,1.5185,0;1.7371,0,0;2.5941,-2.2553,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;10.204,2.08,0;4.3535,1.4968,0;9.3352,1.5849,0;7.5976,.5946,0;5.8599,-.3957,0;8.4664,1.0897,0;6.7287,.0995,0;2.6125,1.5125,0;10.2096,3.08,0;11.0672,1.5751,0;8.9615,.2209,0;7.2239,-.7693,0;4.9911,-.8908,0;2.5801,-4.7656,0;-.4326,-.2506,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4338,1.2576,0;.8712,-.9993,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;9.5828,1.1505,0;9.0876,2.0193,0;7.8451,.1602,0;7.35,1.029,0;6.1075,-.8301,0;5.6124,.0387,0;8.2188,1.5241,0;6.4812,.5339,0;9.4615,.2181,0;7.7239,-.7722,0;
Duplicates	CHEMBL102112_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102112_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102112_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102112_m2_s0.sdf