CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194373_p7 (107623)

Formula C₉H₁₇N₂O₅

MW 233.24

InChIKey WAIUACSNEXGIPB-XRFWNOMGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.25

logP -2.7326

PSA 139.08

MR 59.2029

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.93161

PM7_Total_Energy_ev -3177.22064

PM7_Electronic_Energy_ev -20277.91133

PM7_Dipole_Debye 6.74236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.697

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 236.91

PM7_COSMO_Volue_cubic_ang 269.57

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 12.697

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -8.4215

PM7_Electronigativity_ev 8.4215

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 8.293961203368028

OPENEYE_Name (2~{S},3~{R})-2-azaniumyl-3-hydroxy-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-1-ium-2-yl]-5-oxo-pentanoate

SMILES C(=O)(C1CC(C[NH2+]1)O)CC(C(C(=O)[O-])[NH3+])O

Canonical_SMILES O[C@H]1C[NH2+][C@@H](C1)C(=O)C[C@H]([C@@H](C(=O)O)[NH3+])O

InChI 1/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/p+1/fC9H17N2O5/h10-11H/q+1

InChI_3D 1S/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/p+2/t4-,5+,7-,8+/m1/s1

AuxInfo 1/1/N:3,7,4,6,5,1,9,8,2,11,10,15,12,16,13,14/E:(15,16)/F:m/E:m/rA:33cCCCCCCCCCN+N+OOO-OOHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s1;s2;s7s8;s4s5;s8;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s9;s10;s11;s11;s15;s16;s10;s11;/rC:-1.9056,.241,0;-3.7434,2.8144,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.7143,.8292,0;-4.3316,2.0058,0;-3.523,1.4175,0;.5008,1.5426,0;-5.1403,2.5941,0;-2.0108,-.7535,0;-2.7489,2.7093,0;-4.1495,3.7282,0;2.7127,-.3666,0;-4.1112,.6088,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-2.4202,1.2336,0;-3.0084,.4249,0;-4.6258,1.6015,0;-3.2288,1.8218,0;.1654,1.9134,0;-5.4344,2.1897,0;-4.8462,2.9984,0;2.8664,-.8424,0;-3.9081,.152,0;.835,1.9145,0;-5.5446,2.8882,0;

Duplicates ChEBI194373_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p7.sdf

Formula	C₉H₁₇N₂O₅
MW	233.24
InChIKey	WAIUACSNEXGIPB-XRFWNOMGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.25
logP	-2.7326
PSA	139.08
MR	59.2029
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.93161
PM7_Total_Energy_ev	-3177.22064
PM7_Electronic_Energy_ev	-20277.91133
PM7_Dipole_Debye	6.74236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.697
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	236.91
PM7_COSMO_Volue_cubic_ang	269.57
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	12.697
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-8.4215
PM7_Electronigativity_ev	8.4215
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	8.293961203368028
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-hydroxy-5-[(2~{S},4~{R})-4-hydroxypyrrolidin-1-ium-2-yl]-5-oxo-pentanoate
SMILES	C(=O)(C1CC(C[NH2+]1)O)CC(C(C(=O)[O-])[NH3+])O
Canonical_SMILES	O[C@H]1C[NH2+][C@@H](C1)C(=O)C[C@H]([C@@H](C(=O)O)[NH3+])O
InChI	1/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/p+1/fC9H17N2O5/h10-11H/q+1
InChI_3D	1S/C9H16N2O5/c10-8(9(15)16)7(14)2-6(13)5-1-4(12)3-11-5/h4-5,7-8,11-12,14H,1-3,10H2,(H,15,16)/p+2/t4-,5+,7-,8+/m1/s1
AuxInfo	1/1/N:3,7,4,6,5,1,9,8,2,11,10,15,12,16,13,14/E:(15,16)/F:m/E:m/rA:33cCCCCCCCCCN+N+OOO-OOHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;s1;s2;s7s8;s4s5;s8;d1;d2;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s8;s9;s10;s11;s11;s15;s16;s10;s11;/rC:-1.9056,.241,0;-3.7434,2.8144,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.7143,.8292,0;-4.3316,2.0058,0;-3.523,1.4175,0;.5008,1.5426,0;-5.1403,2.5941,0;-2.0108,-.7535,0;-2.7489,2.7093,0;-4.1495,3.7282,0;2.7127,-.3666,0;-4.1112,.6088,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-2.4202,1.2336,0;-3.0084,.4249,0;-4.6258,1.6015,0;-3.2288,1.8218,0;.1654,1.9134,0;-5.4344,2.1897,0;-4.8462,2.9984,0;2.8664,-.8424,0;-3.9081,.152,0;.835,1.9145,0;-5.5446,2.8882,0;
Duplicates	ChEBI194373_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194373_p7.sdf