CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179478_p7 (95465)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey DGMOQCHIPOPXEK-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.51

logP -2.1572

PSA 107.82

MR 61.8464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.69868

PM7_Total_Energy_ev -3048.70074

PM7_Electronic_Energy_ev -17278.67122

PM7_Dipole_Debye 0.24659

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.709

PM7_COSMO_Area_square_ang 294.29

PM7_COSMO_Volue_cubic_ang 298.18

PM7_Electron_Affinity_ev 1.709

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 3.84937941090697

OPENEYE_Name 3-[4-(2-carboxylatoethylammonio)butylammonio]propanoate

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

Canonical_SMILES OC(=O)CC[NH2+]CCCC[NH2+]CCC(=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/h11-12H

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)/p+2

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:m/E:m/rA:36nCCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-2.5,-4.3301,0;-3,-5.1962,0;-1,-1.7321,0;-4.5,-7.7942,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-3.567,-7.1782,0;

Duplicates ChEBI179478_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p7.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	DGMOQCHIPOPXEK-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.51
logP	-2.1572
PSA	107.82
MR	61.8464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.69868
PM7_Total_Energy_ev	-3048.70074
PM7_Electronic_Energy_ev	-17278.67122
PM7_Dipole_Debye	0.24659
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.709
PM7_COSMO_Area_square_ang	294.29
PM7_COSMO_Volue_cubic_ang	298.18
PM7_Electron_Affinity_ev	1.709
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	3.84937941090697
OPENEYE_Name	3-[4-(2-carboxylatoethylammonio)butylammonio]propanoate
SMILES	C(=O)(CC[NH2+]CCCC[NH2+]CCC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CC[NH2+]CCCC[NH2+]CCC(=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/h11-12H
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)/p+2
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:m/E:m/rA:36nCCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-2.5,-4.3301,0;-3,-5.1962,0;-1,-1.7321,0;-4.5,-7.7942,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;1,0,0;-6.5,-9.5263,0;-.5,.866,0;-5,-10.3923,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.067,-2.8481,0;-4.433,-6.6782,0;-1.933,-2.3481,0;-3.567,-7.1782,0;
Duplicates	ChEBI179478_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179478_p7.sdf