CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105564_p7 (5762)

Formula C₉H₂₁N₄O₃

MW 233.29

InChIKey GMDVGRCKPKMEFK-WDTUIBKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP -2.5524

PSA 124.92

MR 60.9767

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.63249

PM7_Total_Energy_ev -3012.69379

PM7_Electronic_Energy_ev -20971.82188

PM7_Dipole_Debye 16.88351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.683

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 249.66

PM7_COSMO_Volue_cubic_ang 291.15

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 11.683

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -7.69

PM7_Electronigativity_ev 7.69

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 7.404971199599299

OPENEYE_Name 2-[[[(3~{R})-3,6-bis(azaniumyl)hexanoyl]amino]-methyl-amino]acetate

SMILES C(=O)(CC(CCC[NH3+])[NH3+])NN(C)CC(=O)[O-]

Canonical_SMILES [NH3+]CCC[C@H](CC(=O)NN(CC(=O)O)C)[NH3+]

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)/p+1/fC9H21N4O3/h10-12H/q+1

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)/p+2/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:m/E:m/rA:37cCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/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;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.116,-1.6651,0;-1.616,-.799,0;-1,.866,0;-3.25,-5.6292,0;-2.299,-.9821,0;

Duplicates CHEMBL105564_p7;CHEMBL3586512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p7.sdf

Formula	C₉H₂₁N₄O₃
MW	233.29
InChIKey	GMDVGRCKPKMEFK-WDTUIBKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	-2.5524
PSA	124.92
MR	60.9767
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.63249
PM7_Total_Energy_ev	-3012.69379
PM7_Electronic_Energy_ev	-20971.82188
PM7_Dipole_Debye	16.88351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.683
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	249.66
PM7_COSMO_Volue_cubic_ang	291.15
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	11.683
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-7.69
PM7_Electronigativity_ev	7.69
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	7.404971199599299
OPENEYE_Name	2-[[[(3~{R})-3,6-bis(azaniumyl)hexanoyl]amino]-methyl-amino]acetate
SMILES	C(=O)(CC(CCC[NH3+])[NH3+])NN(C)CC(=O)[O-]
Canonical_SMILES	[NH3+]CCC[C@H](CC(=O)NN(CC(=O)O)C)[NH3+]
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)/p+1/fC9H21N4O3/h10-12H/q+1
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)/p+2/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:m/E:m/rA:37cCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/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;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.116,-1.6651,0;-1.616,-.799,0;-1,.866,0;-3.25,-5.6292,0;-2.299,-.9821,0;
Duplicates	CHEMBL105564_p7;CHEMBL3586512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105564_p7.sdf