CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181336_s0 (96928)

Formula C₁₇H₂₅NO₅

MW 323.39

InChIKey QBSZVMLDNVHDKB-DZQCGVKKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 2.1165

PSA 106.69

MR 86.3252

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.27386

PM7_Total_Energy_ev -4089.01989

PM7_Electronic_Energy_ev -29537.58427

PM7_Dipole_Debye 7.13235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 370.39

PM7_COSMO_Volue_cubic_ang 409.73

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 2.664395077998924

OPENEYE_Name 2-[(2~{R},4~{S})-2-[(3~{E},5~{E},7~{S})-7-hydroxy-3,5-dimethyl-2-oxo-octa-3,5-dienyl]-6-oxo-tetrahydropyran-4-yl]acetamide

SMILES C1(=O)CC(CC(O1)CC(=O)C(=CC(=CC(C)O)C)C)CC(=O)N

Canonical_SMILES C/C(=CC(=C[C@@H](O)C)C)/C(=O)C[C@H]1C[C@@H](CC(=O)N)CC(=O)O1

InChI 1/C17H25NO5/c1-10(5-12(3)19)4-11(2)15(20)9-14-6-13(7-16(18)21)8-17(22)23-14/h4-5,12-14,19H,6-9H2,1-3H3,(H2,18,21)/f/h18H2

InChI_3D 1S/C17H25NO5/c1-10(5-12(3)19)4-11(2)15(20)9-14-6-13(7-16(18)21)8-17(22)23-14/h4-5,12-14,19H,6-9H2,1-3H3,(H2,18,21)/b10-5+,11-4+/t12-,13-,14+/m0/s1

AuxInfo 1/1/N:13,12,14,2,3,9,16,8,15,5,4,17,10,11,6,7,1,18,23,20,21,19,22/F:m/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;s2w3;s4;;s1;;s8s9;s9;s4;s5;;s6s11;s7s10;s3s14;s7;d1;d6;d7;s1s11;s17;s2;s3;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s23;/rC:-.8675,1.5027,0;3.1842,2.7806,0;4.8094,2.1818,0;2.5444,3.5492,0;4.1697,2.9504,0;1.5589,3.3794,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;2.8901,4.4875,0;4.5154,3.8887,0;4.118,.3051,0;1.2132,2.441,0;1.1236,-1.3417,0;4.4637,1.2435,0;2.7506,-1.9356,0;-1.735,2.0001,0;.9192,4.1479,0;1.4227,-3.0477,0;0,2.0104,0;5.4021,.8977,0;3.0113,2.3114,0;5.3022,2.2667,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.421,4.6603,0;3.3593,4.3146,0;3.063,4.9567,0;4.9845,3.7158,0;4.0462,4.0616,0;4.6882,4.3579,0;4.5872,.1323,0;3.9451,-.1641,0;3.6488,.478,0;1.6824,2.2682,0;.744,2.6139,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.9945,1.4163,0;2.9221,-1.466,0;3.0716,-2.319,0;5.7863,1.2176,0;

Duplicates ChEBI181336_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181336_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181336_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181336_s0.sdf

Formula	C₁₇H₂₅NO₅
MW	323.39
InChIKey	QBSZVMLDNVHDKB-DZQCGVKKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	2.1165
PSA	106.69
MR	86.3252
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.27386
PM7_Total_Energy_ev	-4089.01989
PM7_Electronic_Energy_ev	-29537.58427
PM7_Dipole_Debye	7.13235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	370.39
PM7_COSMO_Volue_cubic_ang	409.73
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	2.664395077998924
OPENEYE_Name	2-[(2~{R},4~{S})-2-[(3~{E},5~{E},7~{S})-7-hydroxy-3,5-dimethyl-2-oxo-octa-3,5-dienyl]-6-oxo-tetrahydropyran-4-yl]acetamide
SMILES	C1(=O)CC(CC(O1)CC(=O)C(=CC(=CC(C)O)C)C)CC(=O)N
Canonical_SMILES	C/C(=CC(=C[C@@H](O)C)C)/C(=O)C[C@H]1C[C@@H](CC(=O)N)CC(=O)O1
InChI	1/C17H25NO5/c1-10(5-12(3)19)4-11(2)15(20)9-14-6-13(7-16(18)21)8-17(22)23-14/h4-5,12-14,19H,6-9H2,1-3H3,(H2,18,21)/f/h18H2
InChI_3D	1S/C17H25NO5/c1-10(5-12(3)19)4-11(2)15(20)9-14-6-13(7-16(18)21)8-17(22)23-14/h4-5,12-14,19H,6-9H2,1-3H3,(H2,18,21)/b10-5+,11-4+/t12-,13-,14+/m0/s1
AuxInfo	1/1/N:13,12,14,2,3,9,16,8,15,5,4,17,10,11,6,7,1,18,23,20,21,19,22/F:m/rA:48cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;s2w3;s4;;s1;;s8s9;s9;s4;s5;;s6s11;s7s10;s3s14;s7;d1;d6;d7;s1s11;s17;s2;s3;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s18;s23;/rC:-.8675,1.5027,0;3.1842,2.7806,0;4.8094,2.1818,0;2.5444,3.5492,0;4.1697,2.9504,0;1.5589,3.3794,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;2.8901,4.4875,0;4.5154,3.8887,0;4.118,.3051,0;1.2132,2.441,0;1.1236,-1.3417,0;4.4637,1.2435,0;2.7506,-1.9356,0;-1.735,2.0001,0;.9192,4.1479,0;1.4227,-3.0477,0;0,2.0104,0;5.4021,.8977,0;3.0113,2.3114,0;5.3022,2.2667,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.421,4.6603,0;3.3593,4.3146,0;3.063,4.9567,0;4.9845,3.7158,0;4.0462,4.0616,0;4.6882,4.3579,0;4.5872,.1323,0;3.9451,-.1641,0;3.6488,.478,0;1.6824,2.2682,0;.744,2.6139,0;.7402,-1.6627,0;1.5069,-1.0206,0;3.9945,1.4163,0;2.9221,-1.466,0;3.0716,-2.319,0;5.7863,1.2176,0;
Duplicates	ChEBI181336_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181336_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181336_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181336_s0.sdf