CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180680 (96481)

Formula C₄H₅NO₆

MW 163.09

InChIKey YBYXZVYDFGHKQO-DNNQPQCRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.44

logP -1.0053

PSA 118.3

MR 29.2406

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.87309

PM7_Total_Energy_ev -2516.02193

PM7_Electronic_Energy_ev -11113.97198

PM7_Dipole_Debye 6.87165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.64

PM7_LUMO_Energy_ev 8.013

PM7_COSMO_Area_square_ang 165.68

PM7_COSMO_Volue_cubic_ang 166.92

PM7_Electron_Affinity_ev -8.013

PM7_Ionization_Energy_ev 1.64

PM7_Energy_Gap_ev 9.653

PM7_Global_Hardness_ev 4.8265

PM7_Global_Softness_ev 0.20718947477468144

PM7_Chemical_Potential_ev 3.1865

PM7_Electronigativity_ev -3.1865

PM7_Back_Donation_Energy_ev -1.206625

PM7_Electrophilicity_ev 1.0518784056769916

OPENEYE_Name (2~{S})-2-(dihydroxyamino)butanedioate

SMILES C(=O)(CC(C(=O)[O-])N(O)O)[O-]

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)N(O)O

InChI 1/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/fC4H5NO6/q-2

InChI_3D 1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10,11/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:16cCCCCNO-O-OOOOHHHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;s5;s5;s3;s3;s4;s10;s11;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;-.5,.866,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-.134,-3.2321,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;.299,-3.4821,0;1.1651,-1.9821,0;

Duplicates ChEBI180680

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180680.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180680.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180680.sdf

Formula	C₄H₅NO₆
MW	163.09
InChIKey	YBYXZVYDFGHKQO-DNNQPQCRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.44
logP	-1.0053
PSA	118.3
MR	29.2406
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.87309
PM7_Total_Energy_ev	-2516.02193
PM7_Electronic_Energy_ev	-11113.97198
PM7_Dipole_Debye	6.87165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.64
PM7_LUMO_Energy_ev	8.013
PM7_COSMO_Area_square_ang	165.68
PM7_COSMO_Volue_cubic_ang	166.92
PM7_Electron_Affinity_ev	-8.013
PM7_Ionization_Energy_ev	1.64
PM7_Energy_Gap_ev	9.653
PM7_Global_Hardness_ev	4.8265
PM7_Global_Softness_ev	0.20718947477468144
PM7_Chemical_Potential_ev	3.1865
PM7_Electronigativity_ev	-3.1865
PM7_Back_Donation_Energy_ev	-1.206625
PM7_Electrophilicity_ev	1.0518784056769916
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)butanedioate
SMILES	C(=O)(CC(C(=O)[O-])N(O)O)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)N(O)O
InChI	1/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/fC4H5NO6/q-2
InChI_3D	1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10,11/E:(6,7)(8,9)(10,11)/F:m/E:m/rA:16cCCCCNO-O-OOOOHHHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;s5;s5;s3;s3;s4;s10;s11;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;-.5,.866,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-.134,-3.2321,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;.299,-3.4821,0;1.1651,-1.9821,0;
Duplicates	ChEBI180680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180680.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180680.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180680.sdf