CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105564_p0 (5761)

Formula C₉H₂₀N₄O₃

MW 232.28

InChIKey GMDVGRCKPKMEFK-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.59

logP 0.2818

PSA 121.68

MR 58.4613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.55358

PM7_Total_Energy_ev -3005.97707

PM7_Electronic_Energy_ev -19696.15109

PM7_Dipole_Debye 3.90892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.403

PM7_COSMO_Area_square_ang 265.98

PM7_COSMO_Volue_cubic_ang 301.8

PM7_Electron_Affinity_ev -0.403

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.85

PM7_Global_Hardness_ev 4.925

PM7_Global_Softness_ev 0.20304568527918782

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.23125

PM7_Electrophilicity_ev 2.075988223350254

OPENEYE_Name 2-[[[(3~{R})-3,6-diaminohexanoyl]amino]-methyl-amino]acetic acid

SMILES C(=O)(CC(CCCN)N)NN(C)CC(=O)O

Canonical_SMILES NCCC[C@H](CC(=O)NN(CC(=O)O)C)N

InChI 1/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/f/h12,15H

InChI_3D 1S/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t7-/m1/s1

AuxInfo 1/1/N:3,6,7,8,4,5,9,1,2,10,11,12,13,14,15,16/E:(15,16)/F:3,6,7,8,4,5,9,1,2,10,11,12,13,14,16,15/rA:36cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s8;s9;s1;s3s5s12;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s16;/rC:;2,1.7321,0;-.5,2.5981,0;-.5,-.866,0;1,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-1.866,-1.2321,0;-.5,.866,0;0,1.7321,0;1,0,0;2.5,.866,0;2.5,2.5981,0;-.067,2.8481,0;-.75,3.0311,0;-.933,2.3481,0;-.933,-.616,0;-.067,-1.116,0;1,1.2321,0;1,2.2321,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-3.5,-5.1962,0;-2.75,-5.6292,0;-1.866,-.7321,0;-2.299,-1.4821,0;-1,.866,0;3,2.5981,0;

Duplicates CHEMBL105564_p0;CHEMBL3586512_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p0.sdf

Formula	C₉H₂₀N₄O₃
MW	232.28
InChIKey	GMDVGRCKPKMEFK-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.59
logP	0.2818
PSA	121.68
MR	58.4613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.55358
PM7_Total_Energy_ev	-3005.97707
PM7_Electronic_Energy_ev	-19696.15109
PM7_Dipole_Debye	3.90892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.403
PM7_COSMO_Area_square_ang	265.98
PM7_COSMO_Volue_cubic_ang	301.8
PM7_Electron_Affinity_ev	-0.403
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.85
PM7_Global_Hardness_ev	4.925
PM7_Global_Softness_ev	0.20304568527918782
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.23125
PM7_Electrophilicity_ev	2.075988223350254
OPENEYE_Name	2-[[[(3~{R})-3,6-diaminohexanoyl]amino]-methyl-amino]acetic acid
SMILES	C(=O)(CC(CCCN)N)NN(C)CC(=O)O
Canonical_SMILES	NCCC[C@H](CC(=O)NN(CC(=O)O)C)N
InChI	1/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/f/h12,15H
InChI_3D	1S/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t7-/m1/s1
AuxInfo	1/1/N:3,6,7,8,4,5,9,1,2,10,11,12,13,14,15,16/E:(15,16)/F:3,6,7,8,4,5,9,1,2,10,11,12,13,14,16,15/rA:36cCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s6;s4s7;s8;s9;s1;s3s5s12;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s16;/rC:;2,1.7321,0;-.5,2.5981,0;-.5,-.866,0;1,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;-3,-5.1962,0;-1.866,-1.2321,0;-.5,.866,0;0,1.7321,0;1,0,0;2.5,.866,0;2.5,2.5981,0;-.067,2.8481,0;-.75,3.0311,0;-.933,2.3481,0;-.933,-.616,0;-.067,-1.116,0;1,1.2321,0;1,2.2321,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-3.5,-5.1962,0;-2.75,-5.6292,0;-1.866,-.7321,0;-2.299,-1.4821,0;-1,.866,0;3,2.5981,0;
Duplicates	CHEMBL105564_p0;CHEMBL3586512_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p0.sdf