CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195643_p0 (108669)

Formula C₁₁H₂₃N₃O₃

MW 245.32

InChIKey OMHGBVGHDXYBEM-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 1.1681

PSA 104.45

MR 65.2736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.09023

PM7_Total_Energy_ev -3107.34465

PM7_Electronic_Energy_ev -19326.63968

PM7_Dipole_Debye 4.18584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev 0.708

PM7_COSMO_Area_square_ang 313.37

PM7_COSMO_Volue_cubic_ang 324.17

PM7_Electron_Affinity_ev -0.708

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 9.981

PM7_Global_Hardness_ev 4.9905

PM7_Global_Softness_ev 0.20038072337441137

PM7_Chemical_Potential_ev -4.2825

PM7_Electronigativity_ev 4.2825

PM7_Back_Donation_Energy_ev -1.247625

PM7_Electrophilicity_ev 1.8374718214607755

OPENEYE_Name 4-[3-(4-aminobutylamino)propylamino]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)NCCCNCCCCN

Canonical_SMILES NCCCCNCCCNC(=O)CCC(=O)O

InChI 1/C11H23N3O3/c12-6-1-2-7-13-8-3-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H23N3O3/c12-6-1-2-7-13-8-3-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)

AuxInfo 1/1/N:5,6,7,3,4,8,9,11,10,1,2,12,14,13,15,16,17/E:(16,17)/F:5,6,7,3,4,8,9,11,10,1,2,12,14,13,15,17,16/rA:40nCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;;s5;s6;s7;s7;s8;s1s10;s9s11;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-1.5,.866,0;-3.5,.866,0;-7,-3.4641,0;-.5,.866,0;-4.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-7.5,-3.4641,0;-6.75,-3.8971,0;-.25,1.299,0;-4.75,1.299,0;-1.25,-3.8971,0;

Duplicates ChEBI195643_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195643_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195643_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195643_p0.sdf

Formula	C₁₁H₂₃N₃O₃
MW	245.32
InChIKey	OMHGBVGHDXYBEM-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	1.1681
PSA	104.45
MR	65.2736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.09023
PM7_Total_Energy_ev	-3107.34465
PM7_Electronic_Energy_ev	-19326.63968
PM7_Dipole_Debye	4.18584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	0.708
PM7_COSMO_Area_square_ang	313.37
PM7_COSMO_Volue_cubic_ang	324.17
PM7_Electron_Affinity_ev	-0.708
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	9.981
PM7_Global_Hardness_ev	4.9905
PM7_Global_Softness_ev	0.20038072337441137
PM7_Chemical_Potential_ev	-4.2825
PM7_Electronigativity_ev	4.2825
PM7_Back_Donation_Energy_ev	-1.247625
PM7_Electrophilicity_ev	1.8374718214607755
OPENEYE_Name	4-[3-(4-aminobutylamino)propylamino]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)NCCCNCCCCN
Canonical_SMILES	NCCCCNCCCNC(=O)CCC(=O)O
InChI	1/C11H23N3O3/c12-6-1-2-7-13-8-3-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H23N3O3/c12-6-1-2-7-13-8-3-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)
AuxInfo	1/1/N:5,6,7,3,4,8,9,11,10,1,2,12,14,13,15,16,17/E:(16,17)/F:5,6,7,3,4,8,9,11,10,1,2,12,14,13,15,17,16/rA:40nCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;;s5;s6;s7;s7;s8;s1s10;s9s11;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-1.5,.866,0;-3.5,.866,0;-7,-3.4641,0;-.5,.866,0;-4.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-7.5,-3.4641,0;-6.75,-3.8971,0;-.25,1.299,0;-4.75,1.299,0;-1.25,-3.8971,0;
Duplicates	ChEBI195643_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195643_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195643_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195643_p0.sdf