CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16780_p7 (5893)

Formula C₁₂H₂₄N₂O₃

MW 244.33

InChIKey IWENLYKHSZCPRD-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 0.9408

PSA 94.04

MR 68.5366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.47225

PM7_Total_Energy_ev -3057.7926

PM7_Electronic_Energy_ev -21764.64584

PM7_Dipole_Debye 5.70545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev 1.362

PM7_COSMO_Area_square_ang 269.8

PM7_COSMO_Volue_cubic_ang 325.14

PM7_Electron_Affinity_ev -1.362

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 10.976

PM7_Global_Hardness_ev 5.488

PM7_Global_Softness_ev 0.18221574344023322

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.372

PM7_Electrophilicity_ev 1.551009110787172

OPENEYE_Name 6-(6-azaniumylhexanoylamino)hexanoate

SMILES C(=O)(CCCCC[NH3+])NCCCCCC(=O)[O-]

Canonical_SMILES [NH3+]CCCCCC(=O)NCCCCCC(=O)O

InChI 1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/f/h13-14H

InChI_3D 1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p+1

AuxInfo 1/1/N:7,8,5,6,9,10,3,4,11,12,1,2,13,14,16,15,17/E:(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCN+NO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s13;/rC:;2.5,6.0622,0;-.5,-.866,0;2,5.1962,0;-1,-1.7321,0;1.5,4.3301,0;-1.5,-2.5981,0;1,3.4641,0;-2,-3.4641,0;.5,2.5981,0;-2.5,-4.3301,0;0,1.7321,0;-3,-5.1962,0;-.5,.866,0;2,6.9282,0;1,0,0;3.5,6.0622,0;-.933,-.616,0;-.067,-1.116,0;2.433,4.9462,0;1.567,5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.933,4.0801,0;1.067,4.5801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.433,3.2141,0;.567,3.7141,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.933,2.3481,0;.067,2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.433,1.4821,0;-.433,1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1,.866,0;-3.25,-5.6292,0;

Duplicates ChEBI16780_p7;ChEBI49255_p7;ChEBI58798;ChEBI78629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p7.sdf

Formula	C₁₂H₂₄N₂O₃
MW	244.33
InChIKey	IWENLYKHSZCPRD-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	0.9408
PSA	94.04
MR	68.5366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.47225
PM7_Total_Energy_ev	-3057.7926
PM7_Electronic_Energy_ev	-21764.64584
PM7_Dipole_Debye	5.70545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	1.362
PM7_COSMO_Area_square_ang	269.8
PM7_COSMO_Volue_cubic_ang	325.14
PM7_Electron_Affinity_ev	-1.362
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	10.976
PM7_Global_Hardness_ev	5.488
PM7_Global_Softness_ev	0.18221574344023322
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.372
PM7_Electrophilicity_ev	1.551009110787172
OPENEYE_Name	6-(6-azaniumylhexanoylamino)hexanoate
SMILES	C(=O)(CCCCC[NH3+])NCCCCCC(=O)[O-]
Canonical_SMILES	[NH3+]CCCCCC(=O)NCCCCCC(=O)O
InChI	1/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/f/h13-14H
InChI_3D	1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p+1
AuxInfo	1/1/N:7,8,5,6,9,10,3,4,11,12,1,2,13,14,16,15,17/E:(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCCN+NO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s13;/rC:;2.5,6.0622,0;-.5,-.866,0;2,5.1962,0;-1,-1.7321,0;1.5,4.3301,0;-1.5,-2.5981,0;1,3.4641,0;-2,-3.4641,0;.5,2.5981,0;-2.5,-4.3301,0;0,1.7321,0;-3,-5.1962,0;-.5,.866,0;2,6.9282,0;1,0,0;3.5,6.0622,0;-.933,-.616,0;-.067,-1.116,0;2.433,4.9462,0;1.567,5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.933,4.0801,0;1.067,4.5801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;1.433,3.2141,0;.567,3.7141,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.933,2.3481,0;.067,2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;.433,1.4821,0;-.433,1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1,.866,0;-3.25,-5.6292,0;
Duplicates	ChEBI16780_p7;ChEBI49255_p7;ChEBI58798;ChEBI78629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16780_p7.sdf