CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180682_t0 (96483)

Formula C₄H₃NO₆

MW 161.07

InChIKey ALYOQPBWHZJZLF-PSVOKYRANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.92

logP -0.3944

PSA 124.26

MR 31.4101

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.64826

PM7_Total_Energy_ev -2488.55267

PM7_Electronic_Energy_ev -10487.22263

PM7_Dipole_Debye 6.84256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.954

PM7_LUMO_Energy_ev 6.558

PM7_COSMO_Area_square_ang 164.01

PM7_COSMO_Volue_cubic_ang 161.97

PM7_Electron_Affinity_ev -6.558

PM7_Ionization_Energy_ev 1.954

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev 2.302

PM7_Electronigativity_ev -2.302

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 0.6225568609022556

OPENEYE_Name (2~{S})-2-nitrobutanedioate

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

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

InChI 1/C4H5NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)/p-2/fC4H3NO6/q-2

InChI_3D 1S/C4H6NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,9,7,10,8,11/E:(6,7)(8,9)(10,11)/F:m/E:m/CRV:5.5/rA:14cCCCCN+O-O-O-OOOHHH/rB:;s1;s2s3;s4;s1;s2;s5;d1;d2;d5;s3;s3;s4;/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;.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-.134,-3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;

Duplicates ChEBI180682_t0;ChEBI180682_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180682_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180682_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180682_t0.sdf

Formula	C₄H₃NO₆
MW	161.07
InChIKey	ALYOQPBWHZJZLF-PSVOKYRANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.92
logP	-0.3944
PSA	124.26
MR	31.4101
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.64826
PM7_Total_Energy_ev	-2488.55267
PM7_Electronic_Energy_ev	-10487.22263
PM7_Dipole_Debye	6.84256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.954
PM7_LUMO_Energy_ev	6.558
PM7_COSMO_Area_square_ang	164.01
PM7_COSMO_Volue_cubic_ang	161.97
PM7_Electron_Affinity_ev	-6.558
PM7_Ionization_Energy_ev	1.954
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	2.302
PM7_Electronigativity_ev	-2.302
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	0.6225568609022556
OPENEYE_Name	(2~{S})-2-nitrobutanedioate
SMILES	C(=O)(CC(C(=O)[O-])[N+](=O)[O-])[O-]
Canonical_SMILES	OC(=O)C[C@H]([N](=O)O)C(=O)O
InChI	1/C4H5NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)/p-2/fC4H3NO6/q-2
InChI_3D	1S/C4H6NO6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,9,7,10,8,11/E:(6,7)(8,9)(10,11)/F:m/E:m/CRV:5.5/rA:14cCCCCN+O-O-O-OOOHHH/rB:;s1;s2s3;s4;s1;s2;s5;d1;d2;d5;s3;s3;s4;/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;.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-.134,-3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-2.1651,0;
Duplicates	ChEBI180682_t0;ChEBI180682_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180682_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180682_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180682_t0.sdf