CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188969_p7 (103247)

Formula C₁₁H₂₀N₂O₄

MW 244.29

InChIKey JCCZCUUYYHWRGX-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 1

Chiral_Centers 3

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 -165.36955

PM7_Total_Energy_ev -3174.70182

PM7_Electronic_Energy_ev -21789.51626

PM7_Dipole_Debye 7.60103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev 0.135

PM7_COSMO_Area_square_ang 260.64

PM7_COSMO_Volue_cubic_ang 300.23

PM7_Electron_Affinity_ev -0.135

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.17422475349442

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

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

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

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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHH/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;s17;s13;/rC:-1.9056,.241,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.2381,6.0235,0;1.1274,6.3916,0;.13,4.6581,0;-.3687,3.7913,0;.6287,5.5249,0;.5008,1.5426,0;-1.2355,4.29,0;-2.7143,.8292,0;1.3634,3.7939,0;-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;-.4874,5.5901,0;.0112,6.4569,0;-.6715,6.2729,0;.694,6.641,0;1.5608,6.1423,0;1.3767,6.825,0;-.3034,4.9074,0;.5634,4.4087,0;-.618,3.3579,0;1.0621,5.2755,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.8664,-.8424,0;-1.6688,4.5393,0;

Duplicates ChEBI188969_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p7.sdf

Formula	C₁₁H₂₀N₂O₄
MW	244.29
InChIKey	JCCZCUUYYHWRGX-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	1
Chiral_Centers	3
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	-165.36955
PM7_Total_Energy_ev	-3174.70182
PM7_Electronic_Energy_ev	-21789.51626
PM7_Dipole_Debye	7.60103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	0.135
PM7_COSMO_Area_square_ang	260.64
PM7_COSMO_Volue_cubic_ang	300.23
PM7_Electron_Affinity_ev	-0.135
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.17422475349442
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-azaniumyl-4-methyl-pentanoyl]-4-hydroxy-pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CC(CN1C(=O)C(CC(C)C)[NH3+])O)[O-]
Canonical_SMILES	CC(C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)O)O)[NH3+])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/h12H
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)/p+1/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:m/E:m/rA:37cCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHH/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;s17;s13;/rC:-1.9056,.241,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.2381,6.0235,0;1.1274,6.3916,0;.13,4.6581,0;-.3687,3.7913,0;.6287,5.5249,0;.5008,1.5426,0;-1.2355,4.29,0;-2.7143,.8292,0;1.3634,3.7939,0;-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;-.4874,5.5901,0;.0112,6.4569,0;-.6715,6.2729,0;.694,6.641,0;1.5608,6.1423,0;1.3767,6.825,0;-.3034,4.9074,0;.5634,4.4087,0;-.618,3.3579,0;1.0621,5.2755,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.8664,-.8424,0;-1.6688,4.5393,0;
Duplicates	ChEBI188969_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188969_p7.sdf