CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181657_s0 (97120)

Formula C₁₈H₂₇NO₅

MW 337.42

InChIKey ZCEYUYRVYFKPRM-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.9683

PSA 106.86

MR 91.0101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.36263

PM7_Total_Energy_ev -4239.41423

PM7_Electronic_Energy_ev -32855.52205

PM7_Dipole_Debye 6.52138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev 0.372

PM7_COSMO_Area_square_ang 371.47

PM7_COSMO_Volue_cubic_ang 432.82

PM7_Electron_Affinity_ev -0.372

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.659

PM7_Global_Hardness_ev 4.8295

PM7_Global_Softness_ev 0.20706077233668083

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.207375

PM7_Electrophilicity_ev 2.0570769489595198

OPENEYE_Name (3~{S})-3-hydroxy-~{N}-[(1~{R})-3-hydroxy-1-(hydroxymethyl)-3-methyl-butyl]-5-oxo-6-phenyl-hexanamide

SMILES c1ccc(cc1)CC(=O)CC(CC(=O)NC(CC(C)(C)O)CO)O

Canonical_SMILES OC[C@@H](CC(O)(C)C)NC(=O)C[C@H](CC(=O)Cc1ccccc1)O

InChI 1/C18H27NO5/c1-18(2,24)11-14(12-20)19-17(23)10-16(22)9-15(21)8-13-6-4-3-5-7-13/h3-7,14,16,20,22,24H,8-12H2,1-2H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H27NO5/c1-18(2,24)11-14(12-20)19-17(23)10-16(22)9-15(21)8-13-6-4-3-5-7-13/h3-7,14,16,20,22,24H,8-12H2,1-2H3,(H,19,23)/t14-,16+/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,11,12,13,14,15,6,16,7,17,8,18,19,22,20,23,21,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s7;s7;s8;;;s14s15;s12s13;s9s10s14;s8s16;d7;d8;s15;s17;s18;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;3.4641,6.0104,0;7.0622,4.7784,0;6.6962,3.4123,0;0,3.0104,0;.866,4.5104,0;2.5981,5.5104,0;5.6962,5.1444,0;4.6962,6.8764,0;5.1962,6.0104,0;1.732,5.0104,0;6.1962,4.2784,0;4.3301,5.5104,0;-.866,4.5104,0;3.4641,7.0104,0;4.1962,7.7425,0;1.232,5.8764,0;5.3301,3.7784,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.8122,5.2114,0;7.3122,4.3453,0;7.4952,5.0284,0;7.1292,3.6623,0;6.2631,3.1623,0;6.9462,2.9793,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;2.3481,5.9434,0;2.8481,5.0774,0;6.1292,5.3944,0;5.2631,4.8944,0;5.1292,7.1264,0;4.2631,6.6264,0;5.6292,6.2604,0;1.9821,4.5774,0;4.3301,5.0104,0;4.4462,8.1755,0;.732,5.8764,0;5.3301,3.2783,0;

Duplicates ChEBI181657_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181657_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181657_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181657_s0.sdf

Formula	C₁₈H₂₇NO₅
MW	337.42
InChIKey	ZCEYUYRVYFKPRM-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.9683
PSA	106.86
MR	91.0101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.36263
PM7_Total_Energy_ev	-4239.41423
PM7_Electronic_Energy_ev	-32855.52205
PM7_Dipole_Debye	6.52138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	0.372
PM7_COSMO_Area_square_ang	371.47
PM7_COSMO_Volue_cubic_ang	432.82
PM7_Electron_Affinity_ev	-0.372
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.659
PM7_Global_Hardness_ev	4.8295
PM7_Global_Softness_ev	0.20706077233668083
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.207375
PM7_Electrophilicity_ev	2.0570769489595198
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(1~{R})-3-hydroxy-1-(hydroxymethyl)-3-methyl-butyl]-5-oxo-6-phenyl-hexanamide
SMILES	c1ccc(cc1)CC(=O)CC(CC(=O)NC(CC(C)(C)O)CO)O
Canonical_SMILES	OC[C@@H](CC(O)(C)C)NC(=O)C[C@H](CC(=O)Cc1ccccc1)O
InChI	1/C18H27NO5/c1-18(2,24)11-14(12-20)19-17(23)10-16(22)9-15(21)8-13-6-4-3-5-7-13/h3-7,14,16,20,22,24H,8-12H2,1-2H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H27NO5/c1-18(2,24)11-14(12-20)19-17(23)10-16(22)9-15(21)8-13-6-4-3-5-7-13/h3-7,14,16,20,22,24H,8-12H2,1-2H3,(H,19,23)/t14-,16+/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,11,12,13,14,15,6,16,7,17,8,18,19,22,20,23,21,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s7;s7;s8;;;s14s15;s12s13;s9s10s14;s8s16;d7;d8;s15;s17;s18;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;3.4641,6.0104,0;7.0622,4.7784,0;6.6962,3.4123,0;0,3.0104,0;.866,4.5104,0;2.5981,5.5104,0;5.6962,5.1444,0;4.6962,6.8764,0;5.1962,6.0104,0;1.732,5.0104,0;6.1962,4.2784,0;4.3301,5.5104,0;-.866,4.5104,0;3.4641,7.0104,0;4.1962,7.7425,0;1.232,5.8764,0;5.3301,3.7784,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.8122,5.2114,0;7.3122,4.3453,0;7.4952,5.0284,0;7.1292,3.6623,0;6.2631,3.1623,0;6.9462,2.9793,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;2.3481,5.9434,0;2.8481,5.0774,0;6.1292,5.3944,0;5.2631,4.8944,0;5.1292,7.1264,0;4.2631,6.6264,0;5.6292,6.2604,0;1.9821,4.5774,0;4.3301,5.0104,0;4.4462,8.1755,0;.732,5.8764,0;5.3301,3.2783,0;
Duplicates	ChEBI181657_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181657_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181657_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181657_s0.sdf