CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15730_t1 (5123)

Formula C₃H₄NO₃

MW 102.07

InChIKey NODMSFUNHCUVST-RANSYBIYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP 0.2259

PSA 66.73

MR 23.0448

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.15302

PM7_Total_Energy_ev -1494.49077

PM7_Electronic_Energy_ev -5209.81053

PM7_Dipole_Debye 7.07002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.822

PM7_LUMO_Energy_ev 3.107

PM7_COSMO_Area_square_ang 127.92

PM7_COSMO_Volue_cubic_ang 116.76

PM7_Electron_Affinity_ev -3.107

PM7_Ionization_Energy_ev 4.822

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -0.8575

PM7_Electronigativity_ev 0.8575

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 0.09273631605498801

OPENEYE_Name (2~{R})-2-nitrosopropanoate

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

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

InChI 1/C3H5NO3/c1-2(4-7)3(5)6/h2H,1H3,(H,5,6)/p-1/fC3H4NO3/q-1

InChI_3D 1S/C3H5NO3/c1-2(4-7)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1

AuxInfo 1/1/N:3,1,2,4,5,6,7/E:(5,6)/F:m/E:m/rA:11cCCCNOO-OHHHH/rB:s1;s1;s1;d2;s2;d4;s1;s3;s3;s3;/rC:;1,0,0;0,-1,0;-1,0,0;1.5,-.866,0;1.5,.866,0;-1.5,.866,0;0,.5,0;-.5,-1,0;0,-1.5,0;.5,-1,0;

Duplicates ChEBI15730_t1;ChEBI57487_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t1.sdf

Formula	C₃H₄NO₃
MW	102.07
InChIKey	NODMSFUNHCUVST-RANSYBIYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	0.2259
PSA	66.73
MR	23.0448
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.15302
PM7_Total_Energy_ev	-1494.49077
PM7_Electronic_Energy_ev	-5209.81053
PM7_Dipole_Debye	7.07002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.822
PM7_LUMO_Energy_ev	3.107
PM7_COSMO_Area_square_ang	127.92
PM7_COSMO_Volue_cubic_ang	116.76
PM7_Electron_Affinity_ev	-3.107
PM7_Ionization_Energy_ev	4.822
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-0.8575
PM7_Electronigativity_ev	0.8575
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	0.09273631605498801
OPENEYE_Name	(2~{R})-2-nitrosopropanoate
SMILES	C(C(=O)[O-])(C)N=O
Canonical_SMILES	O=N[C@@H](C(=O)O)C
InChI	1/C3H5NO3/c1-2(4-7)3(5)6/h2H,1H3,(H,5,6)/p-1/fC3H4NO3/q-1
InChI_3D	1S/C3H5NO3/c1-2(4-7)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1
AuxInfo	1/1/N:3,1,2,4,5,6,7/E:(5,6)/F:m/E:m/rA:11cCCCNOO-OHHHH/rB:s1;s1;s1;d2;s2;d4;s1;s3;s3;s3;/rC:;1,0,0;0,-1,0;-1,0,0;1.5,-.866,0;1.5,.866,0;-1.5,.866,0;0,.5,0;-.5,-1,0;0,-1.5,0;.5,-1,0;
Duplicates	ChEBI15730_t1;ChEBI57487_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15730_t1.sdf