CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183608_s0_p0 (98413)

Formula C₁₁H₂₀N₂O₄

MW 244.29

InChIKey IFZSZULHIWFRSB-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 2

Chiral_Centers 4

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 -185.98509

PM7_Total_Energy_ev -3175.65867

PM7_Electronic_Energy_ev -21584.52171

PM7_Dipole_Debye 4.218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev 0.56

PM7_COSMO_Area_square_ang 267.08

PM7_COSMO_Volue_cubic_ang 304.88

PM7_Electron_Affinity_ev -0.56

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 10.25

PM7_Global_Hardness_ev 5.125

PM7_Global_Softness_ev 0.1951219512195122

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.28125

PM7_Electrophilicity_ev 2.0330951219512197

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

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

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

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

InChI_3D 1S/C11H20N2O4/c1-3-6(2)9(12)10(15)13-5-7(14)4-8(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t6-,7+,8-,9+/m1/s1

AuxInfo 1/1/N:7,8,9,3,4,11,6,5,10,2,1,13,12,17,15,14,16/E:(16,17)/F:7,8,9,3,4,11,6,5,10,2,1,13,12,17,15,16,14/rA:37cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;s7;s2;s8s9s10;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;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.9592,5.2979,0;2.73,3.43,0;3.0939,4.7966,0;1.3634,3.7939,0;2.2286,4.2952,0;.5008,1.5426,0;.8621,4.6592,0;-2.7143,.8292,0;-.3687,3.7913,0;-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;4.2098,4.8653,0;3.7085,5.7305,0;4.3918,5.5486,0;3.1626,3.6806,0;2.2973,3.1793,0;2.9806,2.9974,0;3.3446,4.3639,0;2.8432,5.2292,0;1.614,3.3613,0;1.978,4.7279,0;.3621,4.6584,0;1.1114,5.0926,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates ChEBI183608_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p0.sdf

Formula	C₁₁H₂₀N₂O₄
MW	244.29
InChIKey	IFZSZULHIWFRSB-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	2
Chiral_Centers	4
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	-185.98509
PM7_Total_Energy_ev	-3175.65867
PM7_Electronic_Energy_ev	-21584.52171
PM7_Dipole_Debye	4.218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	0.56
PM7_COSMO_Area_square_ang	267.08
PM7_COSMO_Volue_cubic_ang	304.88
PM7_Electron_Affinity_ev	-0.56
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	10.25
PM7_Global_Hardness_ev	5.125
PM7_Global_Softness_ev	0.1951219512195122
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.28125
PM7_Electrophilicity_ev	2.0330951219512197
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S},3~{R})-2-amino-3-methyl-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(C(C)CC)N)O)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)N)C
InChI	1/C11H20N2O4/c1-3-6(2)9(12)10(15)13-5-7(14)4-8(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H20N2O4/c1-3-6(2)9(12)10(15)13-5-7(14)4-8(13)11(16)17/h6-9,14H,3-5,12H2,1-2H3,(H,16,17)/t6-,7+,8-,9+/m1/s1
AuxInfo	1/1/N:7,8,9,3,4,11,6,5,10,2,1,13,12,17,15,14,16/E:(16,17)/F:7,8,9,3,4,11,6,5,10,2,1,13,12,17,15,16,14/rA:37cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;;s7;s2;s8s9s10;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;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.9592,5.2979,0;2.73,3.43,0;3.0939,4.7966,0;1.3634,3.7939,0;2.2286,4.2952,0;.5008,1.5426,0;.8621,4.6592,0;-2.7143,.8292,0;-.3687,3.7913,0;-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;4.2098,4.8653,0;3.7085,5.7305,0;4.3918,5.5486,0;3.1626,3.6806,0;2.2973,3.1793,0;2.9806,2.9974,0;3.3446,4.3639,0;2.8432,5.2292,0;1.614,3.3613,0;1.978,4.7279,0;.3621,4.6584,0;1.1114,5.0926,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	ChEBI183608_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p0.sdf