CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182317_s0 (97491)

Formula C₁₅H₂₃NO₄

MW 281.35

InChIKey SAVFIMRLAWCZGX-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.1352

PSA 86.46

MR 74.3834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.01298

PM7_Total_Energy_ev -3522.01242

PM7_Electronic_Energy_ev -25871.93817

PM7_Dipole_Debye 5.47661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 310.4

PM7_COSMO_Volue_cubic_ang 351.35

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 10.609

PM7_Global_Hardness_ev 5.3045

PM7_Global_Softness_ev 0.18851918182675087

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.326125

PM7_Electrophilicity_ev 1.9134254170986897

OPENEYE_Name 2-[(2~{R},4~{S})-2-[(1~{R},3~{R},5~{S})-3,5-dimethyl-2-oxo-cyclohexyl]-6-oxo-tetrahydropyran-4-yl]acetamide

SMILES C1(=O)C(CC(CC1C)C)C2CC(CC(=O)O2)CC(=O)N

Canonical_SMILES C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H]1C[C@@H](CC(=O)N)CC(=O)O1

InChI 1/C15H23NO4/c1-8-3-9(2)15(19)11(4-8)12-5-10(6-13(16)17)7-14(18)20-12/h8-12H,3-7H2,1-2H3,(H2,16,17)/f/h16H2

InChI_3D 1S/C15H23NO4/c1-8-3-9(2)15(19)11(4-8)12-5-10(6-13(16)17)7-14(18)20-12/h8-12H,3-7H2,1-2H3,(H2,16,17)/t8-,9+,10-,11+,12+/m0/s1

AuxInfo 1/1/N:14,13,6,5,7,15,4,11,9,10,8,12,3,2,1,16,19,18,17,20/F:m/rA:43cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;;s1s5;s1s6;s4s7;s5s6;s7s8;s9;s11;s3s10;s3;d1;d2;d3;s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:2.3371,2.6422,0;-.8675,1.5027,0;1.7656,-2.1083,0;-.8675,.4975,0;1.4784,4.15,0;3.2134,4.1398,0;.8675,.4975,0;1.4725,3.1448,0;3.2075,3.1346,0;;2.3489,4.6526,0;.8675,1.5027,0;3.5421,2.1923,0;1.2292,5.9975,0;1.1236,-1.3417,0;2.7506,-1.9356,0;2.3312,1.6422,0;-1.735,2.0001,0;1.4227,-3.0477,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.9857,4.0651,0;1.3083,4.6202,0;3.389,4.6079,0;3.7051,4.0491,0;1.36,.5838,0;1.0376,.0273,0;.9805,3.234,0;3.7005,3.2181,0;-.321,-.3833,0;2.6732,5.0331,0;1.3597,1.4149,0;4.0133,2.3596,0;3.071,2.0249,0;3.7095,1.7211,0;1.6135,6.3174,0;.845,5.6776,0;.9093,6.3818,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.9221,-1.466,0;3.0716,-2.319,0;

Duplicates ChEBI182317_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182317_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182317_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182317_s0.sdf

Formula	C₁₅H₂₃NO₄
MW	281.35
InChIKey	SAVFIMRLAWCZGX-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.1352
PSA	86.46
MR	74.3834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.01298
PM7_Total_Energy_ev	-3522.01242
PM7_Electronic_Energy_ev	-25871.93817
PM7_Dipole_Debye	5.47661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	310.4
PM7_COSMO_Volue_cubic_ang	351.35
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	10.609
PM7_Global_Hardness_ev	5.3045
PM7_Global_Softness_ev	0.18851918182675087
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.326125
PM7_Electrophilicity_ev	1.9134254170986897
OPENEYE_Name	2-[(2~{R},4~{S})-2-[(1~{R},3~{R},5~{S})-3,5-dimethyl-2-oxo-cyclohexyl]-6-oxo-tetrahydropyran-4-yl]acetamide
SMILES	C1(=O)C(CC(CC1C)C)C2CC(CC(=O)O2)CC(=O)N
Canonical_SMILES	C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H]1C[C@@H](CC(=O)N)CC(=O)O1
InChI	1/C15H23NO4/c1-8-3-9(2)15(19)11(4-8)12-5-10(6-13(16)17)7-14(18)20-12/h8-12H,3-7H2,1-2H3,(H2,16,17)/f/h16H2
InChI_3D	1S/C15H23NO4/c1-8-3-9(2)15(19)11(4-8)12-5-10(6-13(16)17)7-14(18)20-12/h8-12H,3-7H2,1-2H3,(H2,16,17)/t8-,9+,10-,11+,12+/m0/s1
AuxInfo	1/1/N:14,13,6,5,7,15,4,11,9,10,8,12,3,2,1,16,19,18,17,20/F:m/rA:43cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;;;s1s5;s1s6;s4s7;s5s6;s7s8;s9;s11;s3s10;s3;d1;d2;d3;s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:2.3371,2.6422,0;-.8675,1.5027,0;1.7656,-2.1083,0;-.8675,.4975,0;1.4784,4.15,0;3.2134,4.1398,0;.8675,.4975,0;1.4725,3.1448,0;3.2075,3.1346,0;;2.3489,4.6526,0;.8675,1.5027,0;3.5421,2.1923,0;1.2292,5.9975,0;1.1236,-1.3417,0;2.7506,-1.9356,0;2.3312,1.6422,0;-1.735,2.0001,0;1.4227,-3.0477,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.9857,4.0651,0;1.3083,4.6202,0;3.389,4.6079,0;3.7051,4.0491,0;1.36,.5838,0;1.0376,.0273,0;.9805,3.234,0;3.7005,3.2181,0;-.321,-.3833,0;2.6732,5.0331,0;1.3597,1.4149,0;4.0133,2.3596,0;3.071,2.0249,0;3.7095,1.7211,0;1.6135,6.3174,0;.845,5.6776,0;.9093,6.3818,0;.7402,-1.6627,0;1.5069,-1.0206,0;2.9221,-1.466,0;3.0716,-2.319,0;
Duplicates	ChEBI182317_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182317_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182317_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182317_s0.sdf