CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184376 (99106)

Formula C₈H₂₀N₆O₄

MW 264.28

InChIKey MSXMXWJPFIDEMT-SAZJVWQMNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.83

logP -2.0428

PSA 209.06

MR 63.2282

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.92809

PM7_Total_Energy_ev -3536.05158

PM7_Electronic_Energy_ev -24716.39278

PM7_Dipole_Debye 7.89723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.965

PM7_LUMO_Energy_ev -6.534

PM7_COSMO_Area_square_ang 267.31

PM7_COSMO_Volue_cubic_ang 296.39

PM7_Electron_Affinity_ev 6.534

PM7_Ionization_Energy_ev 16.965

PM7_Energy_Gap_ev 10.431

PM7_Global_Hardness_ev 5.2155

PM7_Global_Softness_ev 0.19173617102866455

PM7_Chemical_Potential_ev -11.7495

PM7_Electronigativity_ev 11.7495

PM7_Back_Donation_Energy_ev -1.303875

PM7_Electrophilicity_ev 13.234661130284728

OPENEYE_Name [amino-[[(1~{S},3~{R},4~{S},6~{R})-3-[[amino(azaniumylidene)methyl]amino]-2,4,5,6-tetrahydroxy-cyclohexyl]amino]methylene]ammonium

SMILES C(=[NH2+])(N)NC1C(C(C(C(C1O)O)O)NC(=[NH2+])N)O

Canonical_SMILES NC(=[NH2])N[C@@H]1[C@@H](O)[C@H](NC(=[NH2])N)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/fC8H20N6O4/h13-14H,9-12H2/q+2

InChI_3D 1S/C8H20N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,13-18H,9-12H2/t1-,2+,3-,4+,5-,6-

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,13,10,14,11,12,15,16,17,18/E:(1,2)(4,5)(7,8)(9,10,11,12)(13,14)(16,17)/gE:(1,2)/F:m/E:m/rA:38cCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1;s2;s1s3;s2s4;d1;d2;s5;s6;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:-2.4473,-1.3237,0;3.2333,.0331,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7875,-2.264,0;4.2182,.2057,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.0916,-.5589,0;2.8903,-.9063,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.2798,-2.3518,0;-2.4654,-2.6464,0;4.3897,.6754,0;4.5393,-.1776,0;-1.1407,-1.5305,0;2.7627,1.2694,0;-3.5838,-.6466,0;-2.9215,-.0887,0;2.3978,-.9927,0;3.2113,-1.2896,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI184376

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184376.sdf

Formula	C₈H₂₀N₆O₄
MW	264.28
InChIKey	MSXMXWJPFIDEMT-SAZJVWQMNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.83
logP	-2.0428
PSA	209.06
MR	63.2282
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.92809
PM7_Total_Energy_ev	-3536.05158
PM7_Electronic_Energy_ev	-24716.39278
PM7_Dipole_Debye	7.89723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.965
PM7_LUMO_Energy_ev	-6.534
PM7_COSMO_Area_square_ang	267.31
PM7_COSMO_Volue_cubic_ang	296.39
PM7_Electron_Affinity_ev	6.534
PM7_Ionization_Energy_ev	16.965
PM7_Energy_Gap_ev	10.431
PM7_Global_Hardness_ev	5.2155
PM7_Global_Softness_ev	0.19173617102866455
PM7_Chemical_Potential_ev	-11.7495
PM7_Electronigativity_ev	11.7495
PM7_Back_Donation_Energy_ev	-1.303875
PM7_Electrophilicity_ev	13.234661130284728
OPENEYE_Name	[amino-[[(1~{S},3~{R},4~{S},6~{R})-3-[[amino(azaniumylidene)methyl]amino]-2,4,5,6-tetrahydroxy-cyclohexyl]amino]methylene]ammonium
SMILES	C(=[NH2+])(N)NC1C(C(C(C(C1O)O)O)NC(=[NH2+])N)O
Canonical_SMILES	NC(=[NH2])N[C@@H]1[C@@H](O)[C@H](NC(=[NH2])N)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/fC8H20N6O4/h13-14H,9-12H2/q+2
InChI_3D	1S/C8H20N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,13-18H,9-12H2/t1-,2+,3-,4+,5-,6-
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,13,10,14,11,12,15,16,17,18/E:(1,2)(4,5)(7,8)(9,10,11,12)(13,14)(16,17)/gE:(1,2)/F:m/E:m/rA:38cCCCCCCCCNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1;s2;s1s3;s2s4;d1;d2;s5;s6;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:-2.4473,-1.3237,0;3.2333,.0331,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7875,-2.264,0;4.2182,.2057,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.0916,-.5589,0;2.8903,-.9063,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.2798,-2.3518,0;-2.4654,-2.6464,0;4.3897,.6754,0;4.5393,-.1776,0;-1.1407,-1.5305,0;2.7627,1.2694,0;-3.5838,-.6466,0;-2.9215,-.0887,0;2.3978,-.9927,0;3.2113,-1.2896,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI184376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184376.sdf