CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195644_p0 (108671)

Formula C₁₀H₂₁N₃O₃

MW 231.29

InChIKey PWGBYQGVYMRUIC-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 -145.17853

PM7_Total_Energy_ev -2957.29997

PM7_Electronic_Energy_ev -17943.36164

PM7_Dipole_Debye 4.65914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev 0.501

PM7_COSMO_Area_square_ang 291.76

PM7_COSMO_Volue_cubic_ang 304.52

PM7_Electron_Affinity_ev -0.501

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 9.625

PM7_Global_Hardness_ev 4.8125

PM7_Global_Softness_ev 0.2077922077922078

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.203125

PM7_Electrophilicity_ev 1.931328025974026

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

SMILES C(=O)(CC(=O)O)NCCCCNCCCN

Canonical_SMILES NCCCNCCCCNC(=O)CC(=O)O

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

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

AuxInfo 1/1/N:5,4,6,9,8,10,7,3,1,2,11,13,12,14,15,16/E:(15,16)/F:5,4,6,9,8,10,7,3,1,2,11,13,12,14,16,15/rA:37nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s4;s5;s6;s6;s9;s1s7;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;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;0,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;-.75,-3.0311,0;

Duplicates ChEBI195644_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p0.sdf

Formula	C₁₀H₂₁N₃O₃
MW	231.29
InChIKey	PWGBYQGVYMRUIC-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	-145.17853
PM7_Total_Energy_ev	-2957.29997
PM7_Electronic_Energy_ev	-17943.36164
PM7_Dipole_Debye	4.65914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	0.501
PM7_COSMO_Area_square_ang	291.76
PM7_COSMO_Volue_cubic_ang	304.52
PM7_Electron_Affinity_ev	-0.501
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	9.625
PM7_Global_Hardness_ev	4.8125
PM7_Global_Softness_ev	0.2077922077922078
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.203125
PM7_Electrophilicity_ev	1.931328025974026
OPENEYE_Name	3-[4-(3-aminopropylamino)butylamino]-3-oxo-propanoic acid
SMILES	C(=O)(CC(=O)O)NCCCCNCCCN
Canonical_SMILES	NCCCNCCCCNC(=O)CC(=O)O
InChI	1/C10H21N3O3/c11-4-3-6-12-5-1-2-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H21N3O3/c11-4-3-6-12-5-1-2-7-13-9(14)8-10(15)16/h12H,1-8,11H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:5,4,6,9,8,10,7,3,1,2,11,13,12,14,15,16/E:(15,16)/F:5,4,6,9,8,10,7,3,1,2,11,13,12,14,16,15/rA:37nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s4;s5;s6;s6;s9;s1s7;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;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;0,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;-.75,-3.0311,0;
Duplicates	ChEBI195644_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195644_p0.sdf