CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188969_p0 (103246)

Formula C₁₁H₂₀N₂O₄

MW 244.29

InChIKey JCCZCUUYYHWRGX-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

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 -3.73

logP 0.0444

PSA 103.86

MR 65.529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.4584

PM7_Total_Energy_ev -3175.74086

PM7_Electronic_Energy_ev -21414.27086

PM7_Dipole_Debye 3.72483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 270.51

PM7_COSMO_Volue_cubic_ang 305.79

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 10.328

PM7_Global_Hardness_ev 5.164

PM7_Global_Softness_ev 0.19364833462432224

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.291

PM7_Electrophilicity_ev 2.1161526917118514

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

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

Canonical_SMILES CC(C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)N)C

InChI 1/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t7-,8+,9+/m1/s1

AuxInfo 1/1/N:7,8,9,3,4,11,6,10,5,2,1,13,12,17,15,14,16/E:(1,2)(16,17)/F:7,8,9,3,4,11,6,10,5,2,1,13,12,17,15,16,14/E:(1,2)/rA:37cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;;s2s9;s7s8s9;s2s4s5;s10;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;s13;s16;s17;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.5964,3.1813,0;3.9603,4.5479,0;2.2298,3.5452,0;1.3645,3.0439,0;3.0951,4.0466,0;.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;3.1637,2.9306,0;4.029,3.432,0;3.847,2.7487,0;4.211,4.1153,0;3.7097,4.9805,0;4.3929,4.7986,0;2.4805,3.1126,0;1.9791,3.9779,0;1.6152,2.6113,0;2.8444,4.4792,0;1.1125,4.3426,0;.3632,3.9084,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates ChEBI188969_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p0.sdf

Formula	C₁₁H₂₀N₂O₄
MW	244.29
InChIKey	JCCZCUUYYHWRGX-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
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	-3.73
logP	0.0444
PSA	103.86
MR	65.529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.4584
PM7_Total_Energy_ev	-3175.74086
PM7_Electronic_Energy_ev	-21414.27086
PM7_Dipole_Debye	3.72483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	270.51
PM7_COSMO_Volue_cubic_ang	305.79
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	10.328
PM7_Global_Hardness_ev	5.164
PM7_Global_Softness_ev	0.19364833462432224
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.291
PM7_Electrophilicity_ev	2.1161526917118514
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-amino-4-methyl-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(CC(C)C)N)O)O
Canonical_SMILES	CC(C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)N)C
InChI	1/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H20N2O4/c1-6(2)3-8(12)10(15)13-5-7(14)4-9(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t7-,8+,9+/m1/s1
AuxInfo	1/1/N:7,8,9,3,4,11,6,10,5,2,1,13,12,17,15,14,16/E:(1,2)(16,17)/F:7,8,9,3,4,11,6,10,5,2,1,13,12,17,15,16,14/E:(1,2)/rA:37cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;;s2s9;s7s8s9;s2s4s5;s10;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;s13;s16;s17;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.5964,3.1813,0;3.9603,4.5479,0;2.2298,3.5452,0;1.3645,3.0439,0;3.0951,4.0466,0;.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;3.1637,2.9306,0;4.029,3.432,0;3.847,2.7487,0;4.211,4.1153,0;3.7097,4.9805,0;4.3929,4.7986,0;2.4805,3.1126,0;1.9791,3.9779,0;1.6152,2.6113,0;2.8444,4.4792,0;1.1125,4.3426,0;.3632,3.9084,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	ChEBI188969_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p0.sdf