CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183608_s0_p7 (98414)

Formula C₁₁H₂₀N₂O₄

MW 244.29

InChIKey IFZSZULHIWFRSB-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.02

logP -1.3727

PSA 105.48

MR 66.7867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.93799

PM7_Total_Energy_ev -3174.48108

PM7_Electronic_Energy_ev -21808.76431

PM7_Dipole_Debye 10.25448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 260.25

PM7_COSMO_Volue_cubic_ang 296.36

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.3464889411764704

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

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

Canonical_SMILES CC[C@H]([C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)[NH3+])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/h12H

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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHH/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;s17;s13;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.1285,5.6416,0;-.7356,4.4067,0;.6298,4.7749,0;-.3675,3.0413,0;.1312,3.9081,0;.5008,1.5426,0;-.8662,2.1745,0;-2.7143,.8292,0;1.3645,3.0439,0;-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;.6951,5.891,0;1.5619,5.3923,0;1.3778,6.075,0;-.985,3.9733,0;-.4863,4.8401,0;-1.169,4.6561,0;1.0632,4.5255,0;.1964,5.0242,0;-.8009,3.2906,0;.5646,3.6587,0;-1.2996,2.4238,0;-.4328,1.9251,0;2.8664,-.8424,0;-1.1155,1.7411,0;

Duplicates ChEBI183608_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p7.sdf

Formula	C₁₁H₂₀N₂O₄
MW	244.29
InChIKey	IFZSZULHIWFRSB-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.02
logP	-1.3727
PSA	105.48
MR	66.7867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.93799
PM7_Total_Energy_ev	-3174.48108
PM7_Electronic_Energy_ev	-21808.76431
PM7_Dipole_Debye	10.25448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	260.25
PM7_COSMO_Volue_cubic_ang	296.36
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.3464889411764704
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S},3~{R})-2-azaniumyl-3-methyl-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(C(C)CC)[NH3+])O)[O-]
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)[NH3+])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/h12H
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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHH/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;s17;s13;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;1.1285,5.6416,0;-.7356,4.4067,0;.6298,4.7749,0;-.3675,3.0413,0;.1312,3.9081,0;.5008,1.5426,0;-.8662,2.1745,0;-2.7143,.8292,0;1.3645,3.0439,0;-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;.6951,5.891,0;1.5619,5.3923,0;1.3778,6.075,0;-.985,3.9733,0;-.4863,4.8401,0;-1.169,4.6561,0;1.0632,4.5255,0;.1964,5.0242,0;-.8009,3.2906,0;.5646,3.6587,0;-1.2996,2.4238,0;-.4328,1.9251,0;2.8664,-.8424,0;-1.1155,1.7411,0;
Duplicates	ChEBI183608_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183608_s0_p7.sdf