CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190044_s0_p0 (104140)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey LLOPSLUNSGBASE-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.47

logP 0.6738

PSA 98.66

MR 59.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.50705

PM7_Total_Energy_ev -3052.32259

PM7_Electronic_Energy_ev -18835.99619

PM7_Dipole_Debye 5.66993

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev 0.878

PM7_COSMO_Area_square_ang 280.49

PM7_COSMO_Volue_cubic_ang 297.93

PM7_Electron_Affinity_ev -0.878

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 1.7577669400507714

OPENEYE_Name (2~{S})-2-[2-[[(1~{S})-1-carboxypropyl]amino]ethylamino]butanoic acid

SMILES C(=O)(C(CC)NCCNC(C(=O)O)CC)O

Canonical_SMILES CC[C@@H](C(=O)O)NCCN[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)/f/h13,15H

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)/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:3,4,5,6,7,8,9,10,1,2,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;s15;s16;/rC:;.7321,-5.7321,0;-2.2321,.134,0;2.2321,-3.134,0;-1.366,-.366,0;1.7321,-4,0;.366,-2.366,0;.366,-3.366,0;-.5,-.866,0;1.2321,-4.866,0;.366,-1.366,0;.366,-4.366,0;1,0,0;-.2679,-5.7321,0;-.5,.866,0;1.2321,-6.5981,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.799,-2.884,0;2.6651,-3.384,0;2.4821,-2.701,0;-1.116,.067,0;-1.616,-.799,0;2.1651,-4.25,0;1.299,-3.75,0;-.134,-2.366,0;.866,-2.366,0;.866,-3.366,0;-.134,-3.366,0;-.75,-1.299,0;1.6651,-5.116,0;.799,-1.116,0;-.067,-4.616,0;-.25,1.299,0;.9821,-7.0311,0;

Duplicates ChEBI190044_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p0.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	LLOPSLUNSGBASE-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.47
logP	0.6738
PSA	98.66
MR	59.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.50705
PM7_Total_Energy_ev	-3052.32259
PM7_Electronic_Energy_ev	-18835.99619
PM7_Dipole_Debye	5.66993
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	0.878
PM7_COSMO_Area_square_ang	280.49
PM7_COSMO_Volue_cubic_ang	297.93
PM7_Electron_Affinity_ev	-0.878
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	1.7577669400507714
OPENEYE_Name	(2~{S})-2-[2-[[(1~{S})-1-carboxypropyl]amino]ethylamino]butanoic acid
SMILES	C(=O)(C(CC)NCCNC(C(=O)O)CC)O
Canonical_SMILES	CC[C@@H](C(=O)O)NCCN[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)/f/h13,15H
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)/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:3,4,5,6,7,8,9,10,1,2,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;s15;s16;/rC:;.7321,-5.7321,0;-2.2321,.134,0;2.2321,-3.134,0;-1.366,-.366,0;1.7321,-4,0;.366,-2.366,0;.366,-3.366,0;-.5,-.866,0;1.2321,-4.866,0;.366,-1.366,0;.366,-4.366,0;1,0,0;-.2679,-5.7321,0;-.5,.866,0;1.2321,-6.5981,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.799,-2.884,0;2.6651,-3.384,0;2.4821,-2.701,0;-1.116,.067,0;-1.616,-.799,0;2.1651,-4.25,0;1.299,-3.75,0;-.134,-2.366,0;.866,-2.366,0;.866,-3.366,0;-.134,-3.366,0;-.75,-1.299,0;1.6651,-5.116,0;.799,-1.116,0;-.067,-4.616,0;-.25,1.299,0;.9821,-7.0311,0;
Duplicates	ChEBI190044_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190044_s0_p0.sdf