CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178412_s0_p7 (94546)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey KYHSUPXEBSYFGK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.26

logP -2.3989

PSA 105.48

MR 52.3657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.35911

PM7_Total_Energy_ev -2724.66598

PM7_Electronic_Energy_ev -16275.57554

PM7_Dipole_Debye 9.9092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 212.8

PM7_COSMO_Volue_cubic_ang 231.33

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.459548861480076

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

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

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

InChI 1/C8H14N2O4/c1-4(9)7(12)10-3-5(11)2-6(10)8(13)14/h4-6,11H,2-3,9H2,1H3,(H,13,14)/f/h9H

InChI_3D 1S/C8H14N2O4/c1-4(9)7(12)10-3-5(11)2-6(10)8(13)14/h4-6,11H,2-3,9H2,1H3,(H,13,14)/p+1/t4-,5-,6+/m0/s1

AuxInfo 1/1/N:7,3,4,8,6,5,2,1,10,9,14,12,11,13/E:(13,14)/F:m/E:m/rA:28cCCCCCCCCNN+OOO-OHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s2s4s5;s8;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s10;s10;s14;s10;/rC:-1.9056,.241,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-1.2355,4.29,0;-2.7143,.8292,0;1.3634,3.7939,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3034,4.9074,0;.5634,4.4087,0;.3794,5.0915,0;-.618,3.3579,0;-1.4848,3.8566,0;-.9861,4.7233,0;2.8664,-.8424,0;-1.6688,4.5393,0;

Duplicates ChEBI178412_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p7.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	KYHSUPXEBSYFGK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.26
logP	-2.3989
PSA	105.48
MR	52.3657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.35911
PM7_Total_Energy_ev	-2724.66598
PM7_Electronic_Energy_ev	-16275.57554
PM7_Dipole_Debye	9.9092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	212.8
PM7_COSMO_Volue_cubic_ang	231.33
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.459548861480076
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2-azaniumylpropanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(C)[NH3+])O)[O-]
Canonical_SMILES	O[C@@H]1CN([C@H](C1)C(=O)O)C(=O)[C@@H]([NH3+])C
InChI	1/C8H14N2O4/c1-4(9)7(12)10-3-5(11)2-6(10)8(13)14/h4-6,11H,2-3,9H2,1H3,(H,13,14)/f/h9H
InChI_3D	1S/C8H14N2O4/c1-4(9)7(12)10-3-5(11)2-6(10)8(13)14/h4-6,11H,2-3,9H2,1H3,(H,13,14)/p+1/t4-,5-,6+/m0/s1
AuxInfo	1/1/N:7,3,4,8,6,5,2,1,10,9,14,12,11,13/E:(13,14)/F:m/E:m/rA:28cCCCCCCCCNN+OOO-OHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s2s4s5;s8;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s10;s10;s14;s10;/rC:-1.9056,.241,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.13,4.6581,0;-.3687,3.7913,0;.5008,1.5426,0;-1.2355,4.29,0;-2.7143,.8292,0;1.3634,3.7939,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3034,4.9074,0;.5634,4.4087,0;.3794,5.0915,0;-.618,3.3579,0;-1.4848,3.8566,0;-.9861,4.7233,0;2.8664,-.8424,0;-1.6688,4.5393,0;
Duplicates	ChEBI178412_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p7.sdf