CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45890_s0_p0_t1 (13573)

Formula C₆H₇N₂O₄

MW 171.13

InChIKey OSVUFLBELMSHLE-RPTQISRRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP 0.1473

PSA 108.71

MR 40.7232

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.79431

PM7_Total_Energy_ev -2385.53714

PM7_Electronic_Energy_ev -11658.35097

PM7_Dipole_Debye 12.87558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.185

PM7_LUMO_Energy_ev 4.52

PM7_COSMO_Area_square_ang 182.62

PM7_COSMO_Volue_cubic_ang 184.2

PM7_Electron_Affinity_ev -4.52

PM7_Ionization_Energy_ev 4.185

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev 0.1675

PM7_Electronigativity_ev -0.1675

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 0.0032230040206777714

OPENEYE_Name 2-(3-amino-2,5-dihydroxy-pyrrol-1-yl)acetate

SMILES c1c(c(n(c1O)CC(=O)[O-])O)N

Canonical_SMILES OC(=O)Cn1c(O)cc(c1O)N

InChI 1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h1,9,12H,2,7H2,(H,10,11)/p-1/fC6H7N2O4/q-1

InChI_3D 1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h1,9,12H,2,7H2,(H,10,11)

AuxInfo 1/1/N:1,6,2,3,5,4,8,7,11,9,10,12/E:(10,11)/F:m/E:m/rA:19nCCCCCCNNO-OOOHHHHHHH/rB:s1;d1;d2;;s5;s3s4s6;s2;s5;d5;s3;s4;s1;s6;s6;s8;s8;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;1.5883,-.8097,0;-.369,4.0413,0;1.363,4.0439,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;.9993,2.5434,0;-.0007,2.5418,0;2.0856,-.7581,0;1.3844,-1.2663,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates ChEBI45890_s0_p0_t1;ChEBI45890_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t1.sdf

Formula	C₆H₇N₂O₄
MW	171.13
InChIKey	OSVUFLBELMSHLE-RPTQISRRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	0.1473
PSA	108.71
MR	40.7232
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.79431
PM7_Total_Energy_ev	-2385.53714
PM7_Electronic_Energy_ev	-11658.35097
PM7_Dipole_Debye	12.87558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.185
PM7_LUMO_Energy_ev	4.52
PM7_COSMO_Area_square_ang	182.62
PM7_COSMO_Volue_cubic_ang	184.2
PM7_Electron_Affinity_ev	-4.52
PM7_Ionization_Energy_ev	4.185
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	0.1675
PM7_Electronigativity_ev	-0.1675
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	0.0032230040206777714
OPENEYE_Name	2-(3-amino-2,5-dihydroxy-pyrrol-1-yl)acetate
SMILES	c1c(c(n(c1O)CC(=O)[O-])O)N
Canonical_SMILES	OC(=O)Cn1c(O)cc(c1O)N
InChI	1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h1,9,12H,2,7H2,(H,10,11)/p-1/fC6H7N2O4/q-1
InChI_3D	1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h1,9,12H,2,7H2,(H,10,11)
AuxInfo	1/1/N:1,6,2,3,5,4,8,7,11,9,10,12/E:(10,11)/F:m/E:m/rA:19nCCCCCCNNO-OOOHHHHHHH/rB:s1;d1;d2;;s5;s3s4s6;s2;s5;d5;s3;s4;s1;s6;s6;s8;s8;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;1.5883,-.8097,0;-.369,4.0413,0;1.363,4.0439,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;.9993,2.5434,0;-.0007,2.5418,0;2.0856,-.7581,0;1.3844,-1.2663,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	ChEBI45890_s0_p0_t1;ChEBI45890_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t1.sdf