CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177832_s0_p0 (94082)

Formula C₁₀H₁₈N₂O₄

MW 230.26

InChIKey IMOKOCYUKGZZAG-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

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 -4.23

logP -0.3457

PSA 103.86

MR 60.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.74796

PM7_Total_Energy_ev -3025.73418

PM7_Electronic_Energy_ev -19936.0351

PM7_Dipole_Debye 4.80208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 246.62

PM7_COSMO_Volue_cubic_ang 280.14

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 9.927

PM7_Global_Hardness_ev 4.9635

PM7_Global_Softness_ev 0.20147073637554144

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.240875

PM7_Electrophilicity_ev 2.042158381182633

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

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

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

InChI 1/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:7,8,3,4,10,6,5,9,2,1,12,11,16,14,13,15/E:(1,2)(15,16)/F:7,8,3,4,10,6,5,9,2,1,12,11,16,14,15,13/E:(1,2)/rA:34cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;s2;s7s8s9;s2s4s5;s9;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s15;s16;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;2.7311,2.68,0;3.0951,4.0466,0;1.3645,3.0439,0;2.2298,3.5452,0;.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;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;1.6152,2.6113,0;1.9791,3.9779,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates ChEBI177832_s0_p0;ChEBI178212_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p0.sdf

Formula	C₁₀H₁₈N₂O₄
MW	230.26
InChIKey	IMOKOCYUKGZZAG-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
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	-4.23
logP	-0.3457
PSA	103.86
MR	60.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.74796
PM7_Total_Energy_ev	-3025.73418
PM7_Electronic_Energy_ev	-19936.0351
PM7_Dipole_Debye	4.80208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	246.62
PM7_COSMO_Volue_cubic_ang	280.14
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	9.927
PM7_Global_Hardness_ev	4.9635
PM7_Global_Softness_ev	0.20147073637554144
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.240875
PM7_Electrophilicity_ev	2.042158381182633
OPENEYE_Name	(2~{S},4~{S})-1-[(2~{S})-2-amino-3-methyl-butanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(C(C)C)N)O)O
Canonical_SMILES	O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)[C@H](C(C)C)N
InChI	1/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C10H18N2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13H,3-4,11H2,1-2H3,(H,15,16)/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:7,8,3,4,10,6,5,9,2,1,12,11,16,14,13,15/E:(1,2)(15,16)/F:7,8,3,4,10,6,5,9,2,1,12,11,16,14,15,13/E:(1,2)/rA:34cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;s2;s7s8s9;s2s4s5;s9;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s12;s15;s16;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;2.7311,2.68,0;3.0951,4.0466,0;1.3645,3.0439,0;2.2298,3.5452,0;.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;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;1.6152,2.6113,0;1.9791,3.9779,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	ChEBI177832_s0_p0;ChEBI178212_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177832_s0_p0.sdf