CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184069_p7 (98809)

Formula C₉H₁₅N₂O₆

MW 247.23

InChIKey KXQRAPMNPUXYGT-ATIWFJTHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP -1.3805

PSA 140.57

MR 56.9724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.20762

PM7_Total_Energy_ev -3451.20886

PM7_Electronic_Energy_ev -21179.51317

PM7_Dipole_Debye 34.18936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.039

PM7_LUMO_Energy_ev 1.364

PM7_COSMO_Area_square_ang 259.96

PM7_COSMO_Volue_cubic_ang 287.55

PM7_Electron_Affinity_ev -1.364

PM7_Ionization_Energy_ev 4.039

PM7_Energy_Gap_ev 5.403

PM7_Global_Hardness_ev 2.7015

PM7_Global_Softness_ev 0.37016472330186934

PM7_Chemical_Potential_ev -1.3375

PM7_Electronigativity_ev 1.3375

PM7_Back_Donation_Energy_ev -0.675375

PM7_Electrophilicity_ev 0.33109499352211735

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]oxybutanedioate

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

Canonical_SMILES [NH3+][C@H](C(=O)NO[C@@H](C(=O)O)CC(=O)O)C(C)C

InChI 1/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/fC9H15N2O6/h10-11H/q-1

InChI_3D 1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p+1/t5-,7+/m1/s1

AuxInfo 1/1/N:4,5,6,9,8,2,7,1,3,10,11,13,15,12,14,16,17/E:(1,2)(12,13)(15,16)/F:m/E:m/rA:32cCCCCCCCCCN+NOOOO-O-OHHHHHHHHHHHHHHH/rB:;;;;s2;s1;s3s6;s4s5s7;s7;s1;d1;d2;d3;s2;s3;s8s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s10;/rC:;-3.7321,.7321,0;-2.5,2.5981,0;-.134,-2.2321,0;1.2321,-1.866,0;-2.866,1.2321,0;-.5,-.866,0;-2,1.7321,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-3.7321,-.2679,0;-3.5,2.5981,0;-4.5981,1.2321,0;-2,3.4641,0;-1.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.616,.799,0;-3.116,1.6651,0;-.75,-1.299,0;-1.567,1.9821,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.799,-.116,0;

Duplicates ChEBI184069_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p7.sdf

Formula	C₉H₁₅N₂O₆
MW	247.23
InChIKey	KXQRAPMNPUXYGT-ATIWFJTHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	-1.3805
PSA	140.57
MR	56.9724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.20762
PM7_Total_Energy_ev	-3451.20886
PM7_Electronic_Energy_ev	-21179.51317
PM7_Dipole_Debye	34.18936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.039
PM7_LUMO_Energy_ev	1.364
PM7_COSMO_Area_square_ang	259.96
PM7_COSMO_Volue_cubic_ang	287.55
PM7_Electron_Affinity_ev	-1.364
PM7_Ionization_Energy_ev	4.039
PM7_Energy_Gap_ev	5.403
PM7_Global_Hardness_ev	2.7015
PM7_Global_Softness_ev	0.37016472330186934
PM7_Chemical_Potential_ev	-1.3375
PM7_Electronigativity_ev	1.3375
PM7_Back_Donation_Energy_ev	-0.675375
PM7_Electrophilicity_ev	0.33109499352211735
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]oxybutanedioate
SMILES	C(=O)(C(C(C)C)[NH3+])NOC(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)NO[C@@H](C(=O)O)CC(=O)O)C(C)C
InChI	1/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/fC9H15N2O6/h10-11H/q-1
InChI_3D	1S/C9H16N2O6/c1-4(2)7(10)8(14)11-17-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p+1/t5-,7+/m1/s1
AuxInfo	1/1/N:4,5,6,9,8,2,7,1,3,10,11,13,15,12,14,16,17/E:(1,2)(12,13)(15,16)/F:m/E:m/rA:32cCCCCCCCCCN+NOOOO-O-OHHHHHHHHHHHHHHH/rB:;;;;s2;s1;s3s6;s4s5s7;s7;s1;d1;d2;d3;s2;s3;s8s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s10;/rC:;-3.7321,.7321,0;-2.5,2.5981,0;-.134,-2.2321,0;1.2321,-1.866,0;-2.866,1.2321,0;-.5,-.866,0;-2,1.7321,0;.366,-1.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-3.7321,-.2679,0;-3.5,2.5981,0;-4.5981,1.2321,0;-2,3.4641,0;-1.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.616,.799,0;-3.116,1.6651,0;-.75,-1.299,0;-1.567,1.9821,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-.25,1.299,0;-1.799,-.116,0;
Duplicates	ChEBI184069_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184069_p7.sdf