CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178678_s0 (94792)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey AMMYIDAXRNSZSJ-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -0.5514

PSA 112.65

MR 53.3497

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.18727

PM7_Total_Energy_ev -2903.4995

PM7_Electronic_Energy_ev -18170.83308

PM7_Dipole_Debye 4.55097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 241.83

PM7_COSMO_Volue_cubic_ang 276.15

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 10.972

PM7_Global_Hardness_ev 5.486

PM7_Global_Softness_ev 0.18228217280349981

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.3715

PM7_Electrophilicity_ev 1.9546264126868391

OPENEYE_Name (2~{S})-~{N}-(3-amino-3-oxo-propyl)-2,4-dihydroxy-3,3-dimethyl-butanamide

SMILES C(=O)(CCNC(=O)C(C(C)(C)CO)O)N

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

InChI 1/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)/f/h11H,10H2

InChI_3D 1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10,11,14,12,15,13/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2;s3s4s7s8;s1;s2s6;d1;d2;s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s14;s15;/rC:;-1,-3.4641,0;2,-3.4641,0;1,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;1,-4.4641,0;0,-3.4641,0;1,-3.4641,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.5,-4.3301,0;1,-5.4641,0;0,-4.4641,0;2,-3.9641,0;2,-2.9641,0;2.5,-3.4641,0;1.5,-2.4641,0;.5,-2.4641,0;1,-1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.5,-4.4641,0;1.5,-4.4641,0;0,-2.9641,0;-.25,1.299,0;-1,.866,0;-2,-2.5981,0;.567,-5.7141,0;-.433,-4.7141,0;

Duplicates ChEBI178678_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178678_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178678_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178678_s0.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	AMMYIDAXRNSZSJ-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-0.5514
PSA	112.65
MR	53.3497
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.18727
PM7_Total_Energy_ev	-2903.4995
PM7_Electronic_Energy_ev	-18170.83308
PM7_Dipole_Debye	4.55097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	241.83
PM7_COSMO_Volue_cubic_ang	276.15
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	10.972
PM7_Global_Hardness_ev	5.486
PM7_Global_Softness_ev	0.18228217280349981
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.3715
PM7_Electrophilicity_ev	1.9546264126868391
OPENEYE_Name	(2~{S})-~{N}-(3-amino-3-oxo-propyl)-2,4-dihydroxy-3,3-dimethyl-butanamide
SMILES	C(=O)(CCNC(=O)C(C(C)(C)CO)O)N
Canonical_SMILES	OCC([C@@H](C(=O)NCCC(=O)N)O)(C)C
InChI	1/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)/f/h11H,10H2
InChI_3D	1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10,11,14,12,15,13/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2;s3s4s7s8;s1;s2s6;d1;d2;s7;s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s14;s15;/rC:;-1,-3.4641,0;2,-3.4641,0;1,-2.4641,0;-.5,-.866,0;-1,-1.7321,0;1,-4.4641,0;0,-3.4641,0;1,-3.4641,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-1.5,-4.3301,0;1,-5.4641,0;0,-4.4641,0;2,-3.9641,0;2,-2.9641,0;2.5,-3.4641,0;1.5,-2.4641,0;.5,-2.4641,0;1,-1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.5,-4.4641,0;1.5,-4.4641,0;0,-2.9641,0;-.25,1.299,0;-1,.866,0;-2,-2.5981,0;.567,-5.7141,0;-.433,-4.7141,0;
Duplicates	ChEBI178678_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178678_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178678_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178678_s0.sdf