CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182225_s0 (97437)

Formula C₁₅H₂₃NO₄

MW 281.35

InChIKey VUHCEJPYCQSKEW-MZSCVVMKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 2.6046

PSA 97.46

MR 76.5102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.40652

PM7_Total_Energy_ev -3522.0256

PM7_Electronic_Energy_ev -25584.06184

PM7_Dipole_Debye 2.75494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 305.79

PM7_COSMO_Volue_cubic_ang 361.39

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 9.911

PM7_Global_Hardness_ev 4.9555

PM7_Global_Softness_ev 0.20179598425991324

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.238875

PM7_Electrophilicity_ev 2.3183979669054584

OPENEYE_Name (3~{S})-5-amino-3-[(2~{E})-2-[(3~{R},5~{R})-3,5-dimethyl-2-oxo-cyclohexylidene]ethyl]-5-oxo-pentanoic acid

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

Canonical_SMILES NC(=O)C[C@@H](CC(=O)O)C/C=C/1C[C@H](C)C[C@H](C1=O)C

InChI 1/C15H23NO4/c1-9-5-10(2)15(20)12(6-9)4-3-11(7-13(16)17)8-14(18)19/h4,9-11H,3,5-8H2,1-2H3,(H2,16,17)(H,18,19)/f/h18H,16H2

InChI_3D 1S/C15H23NO4/c1-9-5-10(2)15(20)12(6-9)4-3-11(7-13(16)17)8-14(18)19/h4,9-11H,3,5-8H2,1-2H3,(H2,16,17)(H,18,19)/b12-4+/t9-,10-,11+/m1/s1

AuxInfo 1/1/N:11,10,12,3,7,6,13,14,9,8,15,1,4,5,2,16,18,19,20,17/E:(18,19)/F:11,10,12,3,7,6,13,14,9,8,15,1,4,5,2,16,18,20,19,17/rA:43cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;;s1;;s2s7;s6s7;s8;s9;s3;s4;s5;s12s13s14;s4;d2;d4;d5;s5;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s20;/rC:-.8675,.4975,0;;-1.7328,-.0038,0;-4.4638,-.7398,0;-5.1998,1.9912,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.4629,-1.1481,0;-1.1275,3.3488,0;-2.5995,.495,0;-3.965,.127,0;-4.333,1.4925,0;-3.4663,.9937,0;-5.4638,-.7412,0;0,-1,0;-3.9625,-1.6051,0;-5.2013,2.9912,0;-6.0651,1.49,0;-1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.3221,2.3928,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.5317,-.1224,0;-4.3984,.3764,0;-4.0837,1.9258,0;-4.5824,1.0591,0;-3.2169,1.4271,0;-5.7144,-.3086,0;-5.7132,-1.1746,0;-6.4985,1.7393,0;

Duplicates ChEBI182225_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182225_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182225_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182225_s0.sdf

Formula	C₁₅H₂₃NO₄
MW	281.35
InChIKey	VUHCEJPYCQSKEW-MZSCVVMKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	2.6046
PSA	97.46
MR	76.5102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.40652
PM7_Total_Energy_ev	-3522.0256
PM7_Electronic_Energy_ev	-25584.06184
PM7_Dipole_Debye	2.75494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	305.79
PM7_COSMO_Volue_cubic_ang	361.39
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	9.911
PM7_Global_Hardness_ev	4.9555
PM7_Global_Softness_ev	0.20179598425991324
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.238875
PM7_Electrophilicity_ev	2.3183979669054584
OPENEYE_Name	(3~{S})-5-amino-3-[(2~{E})-2-[(3~{R},5~{R})-3,5-dimethyl-2-oxo-cyclohexylidene]ethyl]-5-oxo-pentanoic acid
SMILES	C1(=CCC(CC(=O)N)CC(=O)O)C(=O)C(CC(C1)C)C
Canonical_SMILES	NC(=O)C[C@@H](CC(=O)O)C/C=C/1C[C@H](C)C[C@H](C1=O)C
InChI	1/C15H23NO4/c1-9-5-10(2)15(20)12(6-9)4-3-11(7-13(16)17)8-14(18)19/h4,9-11H,3,5-8H2,1-2H3,(H2,16,17)(H,18,19)/f/h18H,16H2
InChI_3D	1S/C15H23NO4/c1-9-5-10(2)15(20)12(6-9)4-3-11(7-13(16)17)8-14(18)19/h4,9-11H,3,5-8H2,1-2H3,(H2,16,17)(H,18,19)/b12-4+/t9-,10-,11+/m1/s1
AuxInfo	1/1/N:11,10,12,3,7,6,13,14,9,8,15,1,4,5,2,16,18,19,20,17/E:(18,19)/F:11,10,12,3,7,6,13,14,9,8,15,1,4,5,2,16,18,20,19,17/rA:43cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;;s1;;s2s7;s6s7;s8;s9;s3;s4;s5;s12s13s14;s4;d2;d4;d5;s5;s3;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s20;/rC:-.8675,.4975,0;;-1.7328,-.0038,0;-4.4638,-.7398,0;-5.1998,1.9912,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.4629,-1.1481,0;-1.1275,3.3488,0;-2.5995,.495,0;-3.965,.127,0;-4.333,1.4925,0;-3.4663,.9937,0;-5.4638,-.7412,0;0,-1,0;-3.9625,-1.6051,0;-5.2013,2.9912,0;-6.0651,1.49,0;-1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.3221,2.3928,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.5317,-.1224,0;-4.3984,.3764,0;-4.0837,1.9258,0;-4.5824,1.0591,0;-3.2169,1.4271,0;-5.7144,-.3086,0;-5.7132,-1.1746,0;-6.4985,1.7393,0;
Duplicates	ChEBI182225_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182225_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182225_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182225_s0.sdf