CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177984_s0_p7 (94189)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey LARRWQRLUSYTHC-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 7

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 -4.78

logP -3.038

PSA 125.71

MR 58.3345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.50796

PM7_Total_Energy_ev -3169.95593

PM7_Electronic_Energy_ev -20091.97081

PM7_Dipole_Debye 9.8772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 237.96

PM7_COSMO_Volue_cubic_ang 266.77

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.49733994646044

OPENEYE_Name (2~{R},4~{S})-1-[(2~{S},3~{S})-2-azaniumyl-3-hydroxy-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylate

SMILES C(=O)(C1CC(CN1C(=O)C(C(C)O)[NH3+])O)[O-]

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

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

InChI_3D 1S/C9H16N2O5/c1-4(12)7(10)8(14)11-3-5(13)2-6(11)9(15)16/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/p+1/t4-,5-,6+,7-/m0/s1

AuxInfo 1/1/N:7,3,4,9,6,5,8,2,1,11,10,16,15,13,12,14/E:(15,16)/F:m/E:m/rA:32cCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2;s7s8;s2s4s5;s8;d1;d2;s1;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s11;s11;s15;s16;s11;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.733,2.6732,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;-.6169,2.6079,0;-.985,3.9733,0;-.3022,4.1574,0;.5646,3.6587,0;2.8664,-.8424,0;-2.233,2.6724,0;.3805,4.3415,0;

Duplicates ChEBI177984_s0_p7;ChEBI194393_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p7.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	LARRWQRLUSYTHC-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	7
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	-4.78
logP	-3.038
PSA	125.71
MR	58.3345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.50796
PM7_Total_Energy_ev	-3169.95593
PM7_Electronic_Energy_ev	-20091.97081
PM7_Dipole_Debye	9.8772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	237.96
PM7_COSMO_Volue_cubic_ang	266.77
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.49733994646044
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S},3~{S})-2-azaniumyl-3-hydroxy-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(C(C)O)[NH3+])O)[O-]
Canonical_SMILES	O[C@@H]1CN([C@H](C1)C(=O)O)C(=O)[C@H]([C@@H](O)C)[NH3+]
InChI	1/C9H16N2O5/c1-4(12)7(10)8(14)11-3-5(13)2-6(11)9(15)16/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/f/h10H
InChI_3D	1S/C9H16N2O5/c1-4(12)7(10)8(14)11-3-5(13)2-6(11)9(15)16/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/p+1/t4-,5-,6+,7-/m0/s1
AuxInfo	1/1/N:7,3,4,9,6,5,8,2,1,11,10,16,15,13,12,14/E:(15,16)/F:m/E:m/rA:32cCCCCCCCCCNN+OOO-OOHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2;s7s8;s2s4s5;s8;d1;d2;s1;s6;s9;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s9;s11;s11;s15;s16;s11;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;.1312,3.9081,0;-2.7143,.8292,0;1.3645,3.0439,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.733,2.6732,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;-.6169,2.6079,0;-.985,3.9733,0;-.3022,4.1574,0;.5646,3.6587,0;2.8664,-.8424,0;-2.233,2.6724,0;.3805,4.3415,0;
Duplicates	ChEBI177984_s0_p7;ChEBI194393_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p7.sdf