CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192234_p0 (105887)

Formula C₁₀H₂₃N₃O₂

MW 217.31

InChIKey JQNGEJIUZQDHIS-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 1.2514

PSA 87.38

MR 60.2666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.49765

PM7_Total_Energy_ev -2688.62884

PM7_Electronic_Energy_ev -15721.54026

PM7_Dipole_Debye 1.24404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev 0.674

PM7_COSMO_Area_square_ang 297.15

PM7_COSMO_Volue_cubic_ang 296.6

PM7_Electron_Affinity_ev -0.674

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 9.882

PM7_Global_Hardness_ev 4.941

PM7_Global_Softness_ev 0.20238818053025703

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.23525

PM7_Electrophilicity_ev 1.8424700465492816

OPENEYE_Name 3-[4-(3-aminopropylamino)butylamino]propanoic acid

SMILES C(=O)(CCNCCCCNCCCN)O

Canonical_SMILES NCCCNCCCCNCCC(=O)O

InChI 1/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)

AuxInfo 1/1/N:4,3,5,2,9,8,7,10,6,1,11,13,12,14,15/E:(14,15)/F:4,3,5,2,9,8,7,10,6,1,11,13,12,15,14/rA:38nCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s3;s4;s5;s5;s9;s6s7;s8s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-.5,-.866,0;-.5,-4.3301,0;0,-5.1962,0;3,-6.9282,0;-1,-1.7321,0;-1,-3.4641,0;.5,-6.0622,0;4,-6.9282,0;2,-6.9282,0;5,-6.9282,0;-1.5,-2.5981,0;1,-6.9282,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.933,-4.5801,0;-.067,-4.0801,0;.433,-4.9462,0;-.433,-5.4462,0;3,-7.4282,0;3,-6.4282,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,-3.7141,0;-.567,-3.2141,0;.933,-5.8122,0;.067,-6.3122,0;4,-6.4282,0;4,-7.4282,0;2,-7.4282,0;2,-6.4282,0;5.25,-6.4952,0;5.25,-7.3612,0;-2,-2.5981,0;.75,-7.3612,0;-.25,1.299,0;

Duplicates ChEBI192234_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192234_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192234_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192234_p0.sdf

Formula	C₁₀H₂₃N₃O₂
MW	217.31
InChIKey	JQNGEJIUZQDHIS-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	1.2514
PSA	87.38
MR	60.2666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.49765
PM7_Total_Energy_ev	-2688.62884
PM7_Electronic_Energy_ev	-15721.54026
PM7_Dipole_Debye	1.24404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	0.674
PM7_COSMO_Area_square_ang	297.15
PM7_COSMO_Volue_cubic_ang	296.6
PM7_Electron_Affinity_ev	-0.674
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	9.882
PM7_Global_Hardness_ev	4.941
PM7_Global_Softness_ev	0.20238818053025703
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.23525
PM7_Electrophilicity_ev	1.8424700465492816
OPENEYE_Name	3-[4-(3-aminopropylamino)butylamino]propanoic acid
SMILES	C(=O)(CCNCCCCNCCCN)O
Canonical_SMILES	NCCCNCCCCNCCC(=O)O
InChI	1/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)
AuxInfo	1/1/N:4,3,5,2,9,8,7,10,6,1,11,13,12,14,15/E:(14,15)/F:4,3,5,2,9,8,7,10,6,1,11,13,12,15,14/rA:38nCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s2;s3;s4;s5;s5;s9;s6s7;s8s10;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-.5,-.866,0;-.5,-4.3301,0;0,-5.1962,0;3,-6.9282,0;-1,-1.7321,0;-1,-3.4641,0;.5,-6.0622,0;4,-6.9282,0;2,-6.9282,0;5,-6.9282,0;-1.5,-2.5981,0;1,-6.9282,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.933,-4.5801,0;-.067,-4.0801,0;.433,-4.9462,0;-.433,-5.4462,0;3,-7.4282,0;3,-6.4282,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,-3.7141,0;-.567,-3.2141,0;.933,-5.8122,0;.067,-6.3122,0;4,-6.4282,0;4,-7.4282,0;2,-7.4282,0;2,-6.4282,0;5.25,-6.4952,0;5.25,-7.3612,0;-2,-2.5981,0;.75,-7.3612,0;-.25,1.299,0;
Duplicates	ChEBI192234_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192234_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192234_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192234_p0.sdf