CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49255_p0 (14206)

Formula C₁₂H₂₄N₂O₃

MW 244.33

InChIKey IWENLYKHSZCPRD-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.3579

PSA 92.42

MR 67.2789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.67459

PM7_Total_Energy_ev -3057.97452

PM7_Electronic_Energy_ev -21175.64015

PM7_Dipole_Debye 3.8819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 0.548

PM7_COSMO_Area_square_ang 281.7

PM7_COSMO_Volue_cubic_ang 335.42

PM7_Electron_Affinity_ev -0.548

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 10.052

PM7_Global_Hardness_ev 5.026

PM7_Global_Softness_ev 0.19896538002387584

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.2565

PM7_Electrophilicity_ev 1.994875049741345

OPENEYE_Name 6-(6-aminohexanoylamino)hexanoic acid

SMILES C(=O)(CCCCCN)NCCCCCC(=O)O

Canonical_SMILES NCCCCCC(=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/h14,16H

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)

AuxInfo 1/1/N:7,8,5,6,9,10,3,4,11,12,1,2,13,14,15,16,17/E:(16,17)/F:7,8,5,6,9,10,3,4,11,12,1,2,13,14,15,17,16/rA:41nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/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;1,0,0;3.5,6.0622,0;2,6.9282,0;-.067,-1.116,0;-.933,-.616,0;2.433,4.9462,0;1.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,4.0801,0;1.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,3.2141,0;.567,3.7141,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.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;-2.75,-5.6292,0;-3.5,-5.1962,0;-1,.866,0;2.25,7.3612,0;

Duplicates ChEBI49255_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49255_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49255_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49255_p0.sdf

Formula	C₁₂H₂₄N₂O₃
MW	244.33
InChIKey	IWENLYKHSZCPRD-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.3579
PSA	92.42
MR	67.2789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.67459
PM7_Total_Energy_ev	-3057.97452
PM7_Electronic_Energy_ev	-21175.64015
PM7_Dipole_Debye	3.8819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	0.548
PM7_COSMO_Area_square_ang	281.7
PM7_COSMO_Volue_cubic_ang	335.42
PM7_Electron_Affinity_ev	-0.548
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	10.052
PM7_Global_Hardness_ev	5.026
PM7_Global_Softness_ev	0.19896538002387584
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.2565
PM7_Electrophilicity_ev	1.994875049741345
OPENEYE_Name	6-(6-aminohexanoylamino)hexanoic acid
SMILES	C(=O)(CCCCCN)NCCCCCC(=O)O
Canonical_SMILES	NCCCCCC(=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/h14,16H
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)
AuxInfo	1/1/N:7,8,5,6,9,10,3,4,11,12,1,2,13,14,15,16,17/E:(16,17)/F:7,8,5,6,9,10,3,4,11,12,1,2,13,14,15,17,16/rA:41nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/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;1,0,0;3.5,6.0622,0;2,6.9282,0;-.067,-1.116,0;-.933,-.616,0;2.433,4.9462,0;1.567,5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.933,4.0801,0;1.067,4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;1.433,3.2141,0;.567,3.7141,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.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;-2.75,-5.6292,0;-3.5,-5.1962,0;-1,.866,0;2.25,7.3612,0;
Duplicates	ChEBI49255_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49255_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49255_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49255_p0.sdf