CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190044_s0_p7 (104141)

Formula C₁₀H₁₉N₂O₄

MW 231.27

InChIKey LLOPSLUNSGBASE-RIILVUQLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.05

logP -0.7433

PSA 103.24

MR 60.5887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.43645

PM7_Total_Energy_ev -3040.4804

PM7_Electronic_Energy_ev -19478.56937

PM7_Dipole_Debye 11.89187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.898

PM7_LUMO_Energy_ev 4.212

PM7_COSMO_Area_square_ang 259.34

PM7_COSMO_Volue_cubic_ang 287.82

PM7_Electron_Affinity_ev -4.212

PM7_Ionization_Energy_ev 5.898

PM7_Energy_Gap_ev 10.11

PM7_Global_Hardness_ev 5.055

PM7_Global_Softness_ev 0.19782393669634027

PM7_Chemical_Potential_ev -0.843

PM7_Electronigativity_ev 0.843

PM7_Back_Donation_Energy_ev -1.26375

PM7_Electrophilicity_ev 0.07029169139465875

OPENEYE_Name (2~{S})-2-[2-[[(1~{S})-1-carboxylatopropyl]amino]ethylammonio]butanoate

SMILES C(=O)(C(CC)NCC[NH2+]C(C(=O)[O-])CC)[O-]

Canonical_SMILES CC[C@@H](C(=O)O)NCC[NH2+][C@H](C(=O)O)CC

InChI 1/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/fC10H19N2O4/h11H/q-1

InChI_3D 1S/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,1,2,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:4,3,6,5,8,7,10,9,2,1,12,11,14,16,13,15/E:(13,14)(15,16)/rA:35cCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s1s5;s2s6;s7s9;s8s10;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;/rC:;-.634,-5.366,0;-2.2321,.134,0;.366,-7.366,0;-1.366,-.366,0;.366,-6.366,0;.366,-2.366,0;.366,-3.366,0;-.5,-.866,0;.366,-5.366,0;.366,-1.366,0;.366,-4.366,0;1,0,0;-1.134,-6.2321,0;-.5,.866,0;-1.134,-4.5,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.134,-7.366,0;.866,-7.366,0;.366,-7.866,0;-1.116,.067,0;-1.616,-.799,0;.866,-6.366,0;-.134,-6.366,0;.866,-2.366,0;-.134,-2.366,0;-.134,-3.366,0;.866,-3.366,0;-.75,-1.299,0;.866,-5.366,0;.799,-1.116,0;-.134,-4.366,0;.866,-4.366,0;

Duplicates ChEBI190044_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p7.sdf

Formula	C₁₀H₁₉N₂O₄
MW	231.27
InChIKey	LLOPSLUNSGBASE-RIILVUQLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.05
logP	-0.7433
PSA	103.24
MR	60.5887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.43645
PM7_Total_Energy_ev	-3040.4804
PM7_Electronic_Energy_ev	-19478.56937
PM7_Dipole_Debye	11.89187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.898
PM7_LUMO_Energy_ev	4.212
PM7_COSMO_Area_square_ang	259.34
PM7_COSMO_Volue_cubic_ang	287.82
PM7_Electron_Affinity_ev	-4.212
PM7_Ionization_Energy_ev	5.898
PM7_Energy_Gap_ev	10.11
PM7_Global_Hardness_ev	5.055
PM7_Global_Softness_ev	0.19782393669634027
PM7_Chemical_Potential_ev	-0.843
PM7_Electronigativity_ev	0.843
PM7_Back_Donation_Energy_ev	-1.26375
PM7_Electrophilicity_ev	0.07029169139465875
OPENEYE_Name	(2~{S})-2-[2-[[(1~{S})-1-carboxylatopropyl]amino]ethylammonio]butanoate
SMILES	C(=O)(C(CC)NCC[NH2+]C(C(=O)[O-])CC)[O-]
Canonical_SMILES	CC[C@@H](C(=O)O)NCC[NH2+][C@H](C(=O)O)CC
InChI	1/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/fC10H19N2O4/h11H/q-1
InChI_3D	1S/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,1,2,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:4,3,6,5,8,7,10,9,2,1,12,11,14,16,13,15/E:(13,14)(15,16)/rA:35cCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s1s5;s2s6;s7s9;s8s10;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;/rC:;-.634,-5.366,0;-2.2321,.134,0;.366,-7.366,0;-1.366,-.366,0;.366,-6.366,0;.366,-2.366,0;.366,-3.366,0;-.5,-.866,0;.366,-5.366,0;.366,-1.366,0;.366,-4.366,0;1,0,0;-1.134,-6.2321,0;-.5,.866,0;-1.134,-4.5,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.134,-7.366,0;.866,-7.366,0;.366,-7.866,0;-1.116,.067,0;-1.616,-.799,0;.866,-6.366,0;-.134,-6.366,0;.866,-2.366,0;-.134,-2.366,0;-.134,-3.366,0;.866,-3.366,0;-.75,-1.299,0;.866,-5.366,0;.799,-1.116,0;-.134,-4.366,0;.866,-4.366,0;
Duplicates	ChEBI190044_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p7.sdf