CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2818_s0_p7 (849)

Formula C₈H₂₀N₄O₂

MW 204.27

InChIKey AKGWUHIOEVNNPC-GLOBCYSKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -0.1716

PSA 118.01

MR 55.8826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.3433

PM7_Total_Energy_ev -2573.2518

PM7_Electronic_Energy_ev -15673.54224

PM7_Dipole_Debye 11.11482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.88

PM7_LUMO_Energy_ev -6.658

PM7_COSMO_Area_square_ang 261.19

PM7_COSMO_Volue_cubic_ang 267.79

PM7_Electron_Affinity_ev 6.658

PM7_Ionization_Energy_ev 16.88

PM7_Energy_Gap_ev 10.222

PM7_Global_Hardness_ev 5.111

PM7_Global_Softness_ev 0.19565642731363725

PM7_Chemical_Potential_ev -11.769

PM7_Electronigativity_ev 11.769

PM7_Back_Donation_Energy_ev -1.27775

PM7_Electrophilicity_ev 13.550123361377421

OPENEYE_Name [amino-[[(4~{S})-4-azaniumyl-5-ethoxy-5-oxo-pentyl]amino]methylene]ammonium

SMILES C(=O)(C(CCCNC(=[NH2+])N)[NH3+])OCC

Canonical_SMILES CCOC(=O)[C@@H]([NH3+])CCCNC(=[NH2])N

InChI 1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/fC8H20N4O2/h9,12H,10-11H2/q+2

InChI_3D 1S/C8H19N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6,12H,2-5,9-11H2,1H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:3,7,4,5,6,8,1,2,11,9,10,12,13,14/E:(10,11)/F:m/E:m/rA:34cCCCCCCCCN+NN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s1s5;d2;s2;s8;s2s6;d1;s1s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s9;s11;/rC:;2.9641,-3.866,0;.5,2.5981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.6651,-4.116,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;2.0981,-4.866,0;-1.799,-.116,0;

Duplicates ChEBI2818_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p7.sdf

Formula	C₈H₂₀N₄O₂
MW	204.27
InChIKey	AKGWUHIOEVNNPC-GLOBCYSKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-0.1716
PSA	118.01
MR	55.8826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.3433
PM7_Total_Energy_ev	-2573.2518
PM7_Electronic_Energy_ev	-15673.54224
PM7_Dipole_Debye	11.11482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.88
PM7_LUMO_Energy_ev	-6.658
PM7_COSMO_Area_square_ang	261.19
PM7_COSMO_Volue_cubic_ang	267.79
PM7_Electron_Affinity_ev	6.658
PM7_Ionization_Energy_ev	16.88
PM7_Energy_Gap_ev	10.222
PM7_Global_Hardness_ev	5.111
PM7_Global_Softness_ev	0.19565642731363725
PM7_Chemical_Potential_ev	-11.769
PM7_Electronigativity_ev	11.769
PM7_Back_Donation_Energy_ev	-1.27775
PM7_Electrophilicity_ev	13.550123361377421
OPENEYE_Name	[amino-[[(4~{S})-4-azaniumyl-5-ethoxy-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)(C(CCCNC(=[NH2+])N)[NH3+])OCC
Canonical_SMILES	CCOC(=O)[C@@H]([NH3+])CCCNC(=[NH2])N
InChI	1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+2/fC8H20N4O2/h9,12H,10-11H2/q+2
InChI_3D	1S/C8H19N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6,12H,2-5,9-11H2,1H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:3,7,4,5,6,8,1,2,11,9,10,12,13,14/E:(10,11)/F:m/E:m/rA:34cCCCCCCCCN+NN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s1s5;d2;s2;s8;s2s6;d1;s1s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s9;s11;/rC:;2.9641,-3.866,0;.5,2.5981,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.6651,-4.116,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;2.0981,-4.866,0;-1.799,-.116,0;
Duplicates	ChEBI2818_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2818_s0_p7.sdf