CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178009_p0 (94206)

Formula C₁₀H₂₅N₃O₄

MW 251.33

InChIKey CVHXLYVSUFLGEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.49

logP -1.4913

PSA 144.99

MR 63.0477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.24684

PM7_Total_Energy_ev -3305.77289

PM7_Electronic_Energy_ev -21570.3529

PM7_Dipole_Debye 1.38805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 1.893

PM7_COSMO_Area_square_ang 309.24

PM7_COSMO_Volue_cubic_ang 328.35

PM7_Electron_Affinity_ev -1.893

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 11.513

PM7_Global_Hardness_ev 5.7565

PM7_Global_Softness_ev 0.17371666811430556

PM7_Chemical_Potential_ev -3.8635

PM7_Electronigativity_ev 3.8635

PM7_Back_Donation_Energy_ev -1.439125

PM7_Electrophilicity_ev 1.2965024103187701

OPENEYE_Name (2~{S},4~{R})-1-amino-5-[[(2~{R},4~{S})-5-amino-2,4-dihydroxy-pentyl]amino]pentane-2,4-diol

SMILES C(C(CN)O)C(CNCC(CC(CN)O)O)O

Canonical_SMILES NC[C@H](C[C@H](CNC[C@@H](C[C@@H](CN)O)O)O)O

InChI 1/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2

InChI_3D 1S/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2/t7-,8-,9+,10+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:42cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s1s5;s2s6;s3;s4;s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;-4.5,-2.5981,0;2,0,0;-5.5,-4.3301,0;-2,0,0;-3.5,-.866,0;1,0,0;-5,-3.4641,0;-1,0,0;-4,-1.7321,0;3,0,0;-6,-5.1962,0;-3,0,0;1,1,0;-4.134,-3.9641,0;-1,-1,0;-4.866,-1.232,0;0,-.5,0;0,.5,0;-4.933,-2.3481,0;-4.067,-2.8481,0;2,.5,0;2,-.5,0;-5.067,-4.5801,0;-5.933,-4.0801,0;-2,-.5,0;-2,.5,0;-3.933,-.616,0;-3.067,-1.116,0;1,-.5,0;-5.433,-3.2141,0;-1,.5,0;-3.567,-1.9821,0;3.25,.433,0;3.25,-.433,0;-5.75,-5.6292,0;-6.5,-5.1962,0;-3.25,.433,0;.567,1.25,0;-3.701,-3.7141,0;-.567,-1.25,0;-5.299,-1.482,0;

Duplicates ChEBI178009_p0;ChEBI178110_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p0.sdf

Formula	C₁₀H₂₅N₃O₄
MW	251.33
InChIKey	CVHXLYVSUFLGEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.49
logP	-1.4913
PSA	144.99
MR	63.0477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.24684
PM7_Total_Energy_ev	-3305.77289
PM7_Electronic_Energy_ev	-21570.3529
PM7_Dipole_Debye	1.38805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	1.893
PM7_COSMO_Area_square_ang	309.24
PM7_COSMO_Volue_cubic_ang	328.35
PM7_Electron_Affinity_ev	-1.893
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	11.513
PM7_Global_Hardness_ev	5.7565
PM7_Global_Softness_ev	0.17371666811430556
PM7_Chemical_Potential_ev	-3.8635
PM7_Electronigativity_ev	3.8635
PM7_Back_Donation_Energy_ev	-1.439125
PM7_Electrophilicity_ev	1.2965024103187701
OPENEYE_Name	(2~{S},4~{R})-1-amino-5-[[(2~{R},4~{S})-5-amino-2,4-dihydroxy-pentyl]amino]pentane-2,4-diol
SMILES	C(C(CN)O)C(CNCC(CC(CN)O)O)O
Canonical_SMILES	NC[C@H](C[C@H](CNC[C@@H](C[C@@H](CN)O)O)O)O
InChI	1/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2
InChI_3D	1S/C10H25N3O4/c11-3-7(14)1-9(16)5-13-6-10(17)2-8(15)4-12/h7-10,13-17H,1-6,11-12H2/t7-,8-,9+,10+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:42cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s1s5;s2s6;s3;s4;s5s6;s7;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;/rC:;-4.5,-2.5981,0;2,0,0;-5.5,-4.3301,0;-2,0,0;-3.5,-.866,0;1,0,0;-5,-3.4641,0;-1,0,0;-4,-1.7321,0;3,0,0;-6,-5.1962,0;-3,0,0;1,1,0;-4.134,-3.9641,0;-1,-1,0;-4.866,-1.232,0;0,-.5,0;0,.5,0;-4.933,-2.3481,0;-4.067,-2.8481,0;2,.5,0;2,-.5,0;-5.067,-4.5801,0;-5.933,-4.0801,0;-2,-.5,0;-2,.5,0;-3.933,-.616,0;-3.067,-1.116,0;1,-.5,0;-5.433,-3.2141,0;-1,.5,0;-3.567,-1.9821,0;3.25,.433,0;3.25,-.433,0;-5.75,-5.6292,0;-6.5,-5.1962,0;-3.25,.433,0;.567,1.25,0;-3.701,-3.7141,0;-.567,-1.25,0;-5.299,-1.482,0;
Duplicates	ChEBI178009_p0;ChEBI178110_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178009_p0.sdf