CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177984_s0_p0 (94188)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey LARRWQRLUSYTHC-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.49

logP -1.6209

PSA 124.09

MR 57.0768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.87252

PM7_Total_Energy_ev -3171.03585

PM7_Electronic_Energy_ev -19861.93004

PM7_Dipole_Debye 2.22973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev 0.529

PM7_COSMO_Area_square_ang 244.67

PM7_COSMO_Volue_cubic_ang 270.89

PM7_Electron_Affinity_ev -0.529

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 10.26

PM7_Global_Hardness_ev 5.13

PM7_Global_Softness_ev 0.1949317738791423

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.2825

PM7_Electrophilicity_ev 2.0632749512670565

OPENEYE_Name (2~{R},4~{S})-1-[(2~{S},3~{S})-2-amino-3-hydroxy-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CC(CN1C(=O)C(C(C)O)N)O)O

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

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/h15H

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)/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:7,3,4,9,6,5,8,2,1,11,10,16,15,13,14,12/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/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;s14;s15;s16;/rC:-1.9056,.241,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1022,4.7886,0;-.3687,3.7913,0;-1.2355,4.29,0;.5008,1.5426,0;.13,4.6581,0;-2.7143,.8292,0;1.3634,3.7939,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.7341,3.4232,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;-.618,3.3579,0;-.9861,4.7233,0;.63,4.6588,0;-.1206,5.0907,0;-2.4677,-.9566,0;2.8664,-.8424,0;-2.2341,3.4224,0;

Duplicates ChEBI177984_s0_p0;ChEBI194393_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p0.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	LARRWQRLUSYTHC-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.49
logP	-1.6209
PSA	124.09
MR	57.0768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.87252
PM7_Total_Energy_ev	-3171.03585
PM7_Electronic_Energy_ev	-19861.93004
PM7_Dipole_Debye	2.22973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	0.529
PM7_COSMO_Area_square_ang	244.67
PM7_COSMO_Volue_cubic_ang	270.89
PM7_Electron_Affinity_ev	-0.529
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	10.26
PM7_Global_Hardness_ev	5.13
PM7_Global_Softness_ev	0.1949317738791423
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.2825
PM7_Electrophilicity_ev	2.0632749512670565
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S},3~{S})-2-amino-3-hydroxy-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(C(C)O)N)O)O
Canonical_SMILES	O[C@@H]1CN([C@H](C1)C(=O)O)C(=O)[C@H]([C@@H](O)C)N
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/h15H
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)/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:7,3,4,9,6,5,8,2,1,11,10,16,15,13,14,12/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/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;s14;s15;s16;/rC:-1.9056,.241,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-2.1022,4.7886,0;-.3687,3.7913,0;-1.2355,4.29,0;.5008,1.5426,0;.13,4.6581,0;-2.7143,.8292,0;1.3634,3.7939,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.7341,3.4232,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;-.618,3.3579,0;-.9861,4.7233,0;.63,4.6588,0;-.1206,5.0907,0;-2.4677,-.9566,0;2.8664,-.8424,0;-2.2341,3.4224,0;
Duplicates	ChEBI177984_s0_p0;ChEBI194393_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177984_s0_p0.sdf