CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178412_s0_p0 (94545)

Formula C₈H₁₄N₂O₄

MW 202.21

InChIKey KYHSUPXEBSYFGK-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.97

logP -0.9818

PSA 103.86

MR 51.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.20227

PM7_Total_Energy_ev -2725.85535

PM7_Electronic_Energy_ev -15998.27355

PM7_Dipole_Debye 2.771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev 0.614

PM7_COSMO_Area_square_ang 220.17

PM7_COSMO_Volue_cubic_ang 239.13

PM7_Electron_Affinity_ev -0.614

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 10.202

PM7_Global_Hardness_ev 5.101

PM7_Global_Softness_ev 0.19603999215840032

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.27525

PM7_Electrophilicity_ev 1.973453146441874

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

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

Canonical_SMILES O[C@@H]1CN([C@H](C1)C(=O)O)C(=O)[C@@H](N)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/h13H

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)/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:7,3,4,8,6,5,2,1,10,9,14,12,13,11/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s2s4s5;s8;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s10;s10;s13;s14;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;2.2298,3.5452,0;1.3645,3.0439,0;.5008,1.5426,0;.8632,3.9092,0;-2.7143,.8292,0;-.3675,3.0413,0;-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;1.9791,3.9779,0;2.4805,3.1126,0;2.6624,3.7959,0;1.6152,2.6113,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates ChEBI178412_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p0.sdf

Formula	C₈H₁₄N₂O₄
MW	202.21
InChIKey	KYHSUPXEBSYFGK-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.97
logP	-0.9818
PSA	103.86
MR	51.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.20227
PM7_Total_Energy_ev	-2725.85535
PM7_Electronic_Energy_ev	-15998.27355
PM7_Dipole_Debye	2.771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	0.614
PM7_COSMO_Area_square_ang	220.17
PM7_COSMO_Volue_cubic_ang	239.13
PM7_Electron_Affinity_ev	-0.614
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	10.202
PM7_Global_Hardness_ev	5.101
PM7_Global_Softness_ev	0.19603999215840032
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.27525
PM7_Electrophilicity_ev	1.973453146441874
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2-aminopropanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(C)N)O)O
Canonical_SMILES	O[C@@H]1CN([C@H](C1)C(=O)O)C(=O)[C@@H](N)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/h13H
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)/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:7,3,4,8,6,5,2,1,10,9,14,12,13,11/rA:28cCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s2s7;s2s4s5;s8;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s10;s10;s13;s14;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;2.2298,3.5452,0;1.3645,3.0439,0;.5008,1.5426,0;.8632,3.9092,0;-2.7143,.8292,0;-.3675,3.0413,0;-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;1.9791,3.9779,0;2.4805,3.1126,0;2.6624,3.7959,0;1.6152,2.6113,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	ChEBI178412_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178412_s0_p0.sdf