CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188262 (2530228)

Formula C₁₇H₂₅NO₅

MW 323.39

InChIKey KNGLMHKPIKLMDO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.0834

PSA 95.86

MR 86.4283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.26879

PM7_Total_Energy_ev -4088.90964

PM7_Electronic_Energy_ev -33046.90251

PM7_Dipole_Debye 5.63625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 313.77

PM7_COSMO_Volue_cubic_ang 414.01

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.4788793784054266

OPENEYE_Name (2~{R})-2,4-dihydroxy-~{N}-[4-(4-methoxyphenyl)-3-oxo-butyl]-3,3-dimethyl-butanamide

SMILES c1cc(ccc1CC(=O)CCNC(=O)C(C(C)(C)CO)O)OC

Canonical_SMILES OCC([C@H](C(=O)NCCC(=O)Cc1ccc(cc1)OC)O)(C)C

InChI 1/C17H25NO5/c1-17(2,11-19)15(21)16(22)18-9-8-13(20)10-12-4-6-14(23-3)7-5-12/h4-7,15,19,21H,8-11H2,1-3H3,(H,18,22)/f/h18H

InChI_3D 1S/C17H25NO5/c1-17(2,11-19)15(21)16(22)18-9-8-13(20)10-12-4-6-14(23-3)7-5-12/h4-7,15,19,21H,8-11H2,1-3H3,(H,18,22)/t15-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,3,4,13,14,12,15,5,7,6,16,8,17,18,21,19,22,20,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7;s7;s13;;s8;s9s10s15s16;s8s14;d7;d8;s15;s16;s6s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;3.4641,-3,0;6.0622,-4.5,0;4.6962,-4.866,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;5.6962,-3.134,0;4.3301,-3.5,0;5.1962,-4,0;2.5981,-3.5,0;-.866,-2.5,0;3.4641,-2,0;6.1962,-2.2679,0;4.8301,-2.634,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,-4.067,0;5.8122,-4.933,0;6.4952,-4.75,0;5.1292,-5.116,0;4.2631,-4.616,0;4.4462,-5.299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.4821,-3.433,0;1.9821,-2.567,0;5.2631,-2.884,0;6.1292,-3.384,0;4.0801,-3.933,0;2.5981,-4,0;5.9462,-1.8349,0;4.5801,-2.201,0;

Duplicates CHEMBL5188262

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188262.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188262.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188262.sdf

Formula	C₁₇H₂₅NO₅
MW	323.39
InChIKey	KNGLMHKPIKLMDO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.0834
PSA	95.86
MR	86.4283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.26879
PM7_Total_Energy_ev	-4088.90964
PM7_Electronic_Energy_ev	-33046.90251
PM7_Dipole_Debye	5.63625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	313.77
PM7_COSMO_Volue_cubic_ang	414.01
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.4788793784054266
OPENEYE_Name	(2~{R})-2,4-dihydroxy-~{N}-[4-(4-methoxyphenyl)-3-oxo-butyl]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1CC(=O)CCNC(=O)C(C(C)(C)CO)O)OC
Canonical_SMILES	OCC([C@H](C(=O)NCCC(=O)Cc1ccc(cc1)OC)O)(C)C
InChI	1/C17H25NO5/c1-17(2,11-19)15(21)16(22)18-9-8-13(20)10-12-4-6-14(23-3)7-5-12/h4-7,15,19,21H,8-11H2,1-3H3,(H,18,22)/f/h18H
InChI_3D	1S/C17H25NO5/c1-17(2,11-19)15(21)16(22)18-9-8-13(20)10-12-4-6-14(23-3)7-5-12/h4-7,15,19,21H,8-11H2,1-3H3,(H,18,22)/t15-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,3,4,13,14,12,15,5,7,6,16,8,17,18,21,19,22,20,23/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7;s7;s13;;s8;s9s10s15s16;s8s14;d7;d8;s15;s16;s6s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;3.4641,-3,0;6.0622,-4.5,0;4.6962,-4.866,0;-.866,3.5104,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;5.6962,-3.134,0;4.3301,-3.5,0;5.1962,-4,0;2.5981,-3.5,0;-.866,-2.5,0;3.4641,-2,0;6.1962,-2.2679,0;4.8301,-2.634,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,-4.067,0;5.8122,-4.933,0;6.4952,-4.75,0;5.1292,-5.116,0;4.2631,-4.616,0;4.4462,-5.299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.4821,-3.433,0;1.9821,-2.567,0;5.2631,-2.884,0;6.1292,-3.384,0;4.0801,-3.933,0;2.5981,-4,0;5.9462,-1.8349,0;4.5801,-2.201,0;
Duplicates	CHEMBL5188262
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188262.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188262.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188262.sdf