CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179478_p0 (95464)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey DGMOQCHIPOPXEK-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 13

Unbranched_Chain 10

Chiral_Centers 0

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 -3.25

logP 0.677

PSA 98.66

MR 59.331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.55392

PM7_Total_Energy_ev -3052.9533

PM7_Electronic_Energy_ev -17050.1993

PM7_Dipole_Debye 2.49181

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 296.02

PM7_COSMO_Volue_cubic_ang 297.56

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 10.044

PM7_Global_Hardness_ev 5.022

PM7_Global_Softness_ev 0.19912385503783353

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.2555

PM7_Electrophilicity_ev 1.899584229390681

OPENEYE_Name 3-[4-(2-carboxyethylamino)butylamino]propanoic acid

SMILES C(=O)(CCNCCCCNCCC(=O)O)O

Canonical_SMILES OC(=O)CCNCCCCNCCC(=O)O

InChI 1/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:5,6,3,4,9,10,7,8,1,2,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:5,6,3,4,9,10,7,8,1,2,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:36nCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s5;s6;s7s9;s8s10;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;-.5,-9.5263,0;-.5,-.866,0;0,-8.6603,0;-.5,-4.3301,0;0,-5.1962,0;-1,-1.7321,0;.5,-7.7942,0;-1,-3.4641,0;.5,-6.0622,0;-1.5,-2.5981,0;1,-6.9282,0;1,0,0;-1.5,-9.5263,0;-.5,.866,0;0,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.433,-8.4103,0;.433,-8.9103,0;-.933,-4.5801,0;-.067,-4.0801,0;.433,-4.9462,0;-.433,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,-7.5442,0;.933,-8.0442,0;-1.433,-3.7141,0;-.567,-3.2141,0;.933,-5.8122,0;.067,-6.3122,0;-2,-2.5981,0;1.5,-6.9282,0;-.25,1.299,0;-.25,-10.8253,0;

Duplicates ChEBI179478_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p0.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	DGMOQCHIPOPXEK-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	13
Unbranched_Chain	10
Chiral_Centers	0
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	-3.25
logP	0.677
PSA	98.66
MR	59.331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.55392
PM7_Total_Energy_ev	-3052.9533
PM7_Electronic_Energy_ev	-17050.1993
PM7_Dipole_Debye	2.49181
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	296.02
PM7_COSMO_Volue_cubic_ang	297.56
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	10.044
PM7_Global_Hardness_ev	5.022
PM7_Global_Softness_ev	0.19912385503783353
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.2555
PM7_Electrophilicity_ev	1.899584229390681
OPENEYE_Name	3-[4-(2-carboxyethylamino)butylamino]propanoic acid
SMILES	C(=O)(CCNCCCCNCCC(=O)O)O
Canonical_SMILES	OC(=O)CCNCCCCNCCC(=O)O
InChI	1/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:5,6,3,4,9,10,7,8,1,2,11,12,13,15,14,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)/gE:(1,2)/F:5,6,3,4,9,10,7,8,1,2,11,12,15,13,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/rA:36nCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s5;s6;s7s9;s8s10;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;/rC:;-.5,-9.5263,0;-.5,-.866,0;0,-8.6603,0;-.5,-4.3301,0;0,-5.1962,0;-1,-1.7321,0;.5,-7.7942,0;-1,-3.4641,0;.5,-6.0622,0;-1.5,-2.5981,0;1,-6.9282,0;1,0,0;-1.5,-9.5263,0;-.5,.866,0;0,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-.433,-8.4103,0;.433,-8.9103,0;-.933,-4.5801,0;-.067,-4.0801,0;.433,-4.9462,0;-.433,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,-7.5442,0;.933,-8.0442,0;-1.433,-3.7141,0;-.567,-3.2141,0;.933,-5.8122,0;.067,-6.3122,0;-2,-2.5981,0;1.5,-6.9282,0;-.25,1.299,0;-.25,-10.8253,0;
Duplicates	ChEBI179478_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p0.sdf