CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45661_p7 (13548)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey ODVCESWVBOFPFP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.97

logP -2.6904

PSA 125.71

MR 58.3345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.46432

PM7_Total_Energy_ev -3169.30947

PM7_Electronic_Energy_ev -20602.11323

PM7_Dipole_Debye 16.00603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.007

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 231.46

PM7_COSMO_Volue_cubic_ang 264.03

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.007

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 2.589059217724289

OPENEYE_Name (2~{S},3~{R})-2-[(3~{S},6~{R})-3-azaniumyl-6-hydroxy-2-oxo-1-piperidyl]-3-hydroxy-butanoate

SMILES C1(=O)C(CCC(N1C(C(=O)[O-])C(C)O)O)[NH3+]

Canonical_SMILES C[C@H]([C@H](N1[C@H](O)CC[C@@H](C1=O)[NH3+])C(=O)O)O

InChI 1/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/f/h10H

InChI_3D 1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/p+1/t4-,5+,6-,7+/m1/s1

AuxInfo 1/1/N:7,3,4,9,5,6,8,1,2,11,10,16,15,12,13,14/E:(15,16)/F:m/E:m/rA:32cCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s2;s7s8;s1s6s8;s5;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s11;s11;s15;s16;s11;/rC:-.8675,1.5027,0;-1,3.7604,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;-2.5912,.7997,0;-1.735,2.0001,0;-1.5,4.6264,0;-1.5,2.8944,0;1.2132,2.441,0;1,4.7604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.0376,.0273,0;1.3597,1.4149,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;.5,3.7604,0;-.5,4.7604,0;-2.6776,.3072,0;-2.5049,1.2922,0;1.706,2.5259,0;1.25,5.1934,0;-3.0837,.8861,0;

Duplicates ChEBI45661_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45661_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45661_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45661_p7.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	ODVCESWVBOFPFP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.97
logP	-2.6904
PSA	125.71
MR	58.3345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.46432
PM7_Total_Energy_ev	-3169.30947
PM7_Electronic_Energy_ev	-20602.11323
PM7_Dipole_Debye	16.00603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.007
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	231.46
PM7_COSMO_Volue_cubic_ang	264.03
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.007
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	2.589059217724289
OPENEYE_Name	(2~{S},3~{R})-2-[(3~{S},6~{R})-3-azaniumyl-6-hydroxy-2-oxo-1-piperidyl]-3-hydroxy-butanoate
SMILES	C1(=O)C(CCC(N1C(C(=O)[O-])C(C)O)O)[NH3+]
Canonical_SMILES	C[C@H]([C@H](N1[C@H](O)CC[C@@H](C1=O)[NH3+])C(=O)O)O
InChI	1/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/f/h10H
InChI_3D	1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/p+1/t4-,5+,6-,7+/m1/s1
AuxInfo	1/1/N:7,3,4,9,5,6,8,1,2,11,10,16,15,12,13,14/E:(15,16)/F:m/E:m/rA:32cCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;;s2;s7s8;s1s6s8;s5;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s11;s11;s15;s16;s11;/rC:-.8675,1.5027,0;-1,3.7604,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;0,2.0104,0;-2.5912,.7997,0;-1.735,2.0001,0;-1.5,4.6264,0;-1.5,2.8944,0;1.2132,2.441,0;1,4.7604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.0376,.0273,0;1.3597,1.4149,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;.5,3.7604,0;-.5,4.7604,0;-2.6776,.3072,0;-2.5049,1.2922,0;1.706,2.5259,0;1.25,5.1934,0;-3.0837,.8861,0;
Duplicates	ChEBI45661_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45661_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45661_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045500-0000045749/ChEBI45661_p7.sdf