CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195645_p0 (108673)

Formula C₁₀H₂₁N₃O₃

MW 231.29

InChIKey YVHDBNBTYHDLRD-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 12

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 -0.63

logP 0.778

PSA 104.45

MR 60.4666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.77348

PM7_Total_Energy_ev -2957.30679

PM7_Electronic_Energy_ev -17976.89284

PM7_Dipole_Debye 2.49266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 291.95

PM7_COSMO_Volue_cubic_ang 298.42

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.1835739644970413

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

SMILES C(=O)(CC(=O)O)NCCCNCCCCN

Canonical_SMILES NCCCCNCCCNC(=O)CC(=O)O

InChI 1/C10H21N3O3/c11-4-1-2-5-12-6-3-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H21N3O3/c11-4-1-2-5-12-6-3-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:4,5,6,7,8,10,9,3,1,2,11,13,12,14,15,16/E:(15,16)/F:4,5,6,7,8,10,9,3,1,2,11,13,12,14,16,15/rA:37nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s4;s5;s6;s6;s7;s1s9;s8s10;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;-1,-1.7321,0;-.5,-.866,0;-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,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-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;-.75,-3.0311,0;

Duplicates ChEBI195645_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195645_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195645_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195645_p0.sdf

Formula	C₁₀H₂₁N₃O₃
MW	231.29
InChIKey	YVHDBNBTYHDLRD-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	12
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	-0.63
logP	0.778
PSA	104.45
MR	60.4666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.77348
PM7_Total_Energy_ev	-2957.30679
PM7_Electronic_Energy_ev	-17976.89284
PM7_Dipole_Debye	2.49266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	291.95
PM7_COSMO_Volue_cubic_ang	298.42
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.1835739644970413
OPENEYE_Name	3-[3-(4-aminobutylamino)propylamino]-3-oxo-propanoic acid
SMILES	C(=O)(CC(=O)O)NCCCNCCCCN
Canonical_SMILES	NCCCCNCCCNC(=O)CC(=O)O
InChI	1/C10H21N3O3/c11-4-1-2-5-12-6-3-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H21N3O3/c11-4-1-2-5-12-6-3-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:4,5,6,7,8,10,9,3,1,2,11,13,12,14,15,16/E:(15,16)/F:4,5,6,7,8,10,9,3,1,2,11,13,12,14,16,15/rA:37nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s4;s5;s6;s6;s7;s1s9;s8s10;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:;-1,-1.7321,0;-.5,-.866,0;-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,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-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;-.75,-3.0311,0;
Duplicates	ChEBI195645_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195645_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195645_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195645_p0.sdf