CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6151_t0 (2716)

Formula C₅H₇NO₃

MW 129.12

InChIKey WFOFKRKDDKGRIK-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.12

logP -1.2894

PSA 69.89

MR 33.9796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.58111

PM7_Total_Energy_ev -1780.1481

PM7_Electronic_Energy_ev -7685.43255

PM7_Dipole_Debye 4.42812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.991

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 151.42

PM7_COSMO_Volue_cubic_ang 145.87

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 10.991

PM7_Energy_Gap_ev 10.981

PM7_Global_Hardness_ev 5.4905

PM7_Global_Softness_ev 0.18213277479282397

PM7_Chemical_Potential_ev -5.5005

PM7_Electronigativity_ev 5.5005

PM7_Back_Donation_Energy_ev -1.372625

PM7_Electrophilicity_ev 2.7552591066387397

OPENEYE_Name (2~{S},4~{R})-4-hydroxy-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

SMILES C1=NC(CC1O)C(=O)O

Canonical_SMILES O[C@H]1C=N[C@@H](C1)C(=O)O

InChI 1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1

AuxInfo 1/1/N:3,1,4,5,2,6,9,7,8/E:(8,9)/F:3,1,4,5,2,6,9,8,7/rA:16cCCCCCNOOOHHHHHHH/rB:;;s1s3;s2s3;d1s5;d2;s2;s4;s1;s3;s3;s4;s5;s8;s9;/rC:-1.308,.9518,0;.8127,1.8173,0;;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;1.8127,1.8162,0;.3136,2.6838,0;-.8201,-1.7406,0;-1.7836,1.1061,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;.5641,3.1166,0;-1.2249,-2.0341,0;

Duplicates ChEBI6151_t0;ChEBI27391_s0_t0;ChEBI37005_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t0.sdf

Formula	C₅H₇NO₃
MW	129.12
InChIKey	WFOFKRKDDKGRIK-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.12
logP	-1.2894
PSA	69.89
MR	33.9796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.58111
PM7_Total_Energy_ev	-1780.1481
PM7_Electronic_Energy_ev	-7685.43255
PM7_Dipole_Debye	4.42812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.991
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	151.42
PM7_COSMO_Volue_cubic_ang	145.87
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	10.991
PM7_Energy_Gap_ev	10.981
PM7_Global_Hardness_ev	5.4905
PM7_Global_Softness_ev	0.18213277479282397
PM7_Chemical_Potential_ev	-5.5005
PM7_Electronigativity_ev	5.5005
PM7_Back_Donation_Energy_ev	-1.372625
PM7_Electrophilicity_ev	2.7552591066387397
OPENEYE_Name	(2~{S},4~{R})-4-hydroxy-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
SMILES	C1=NC(CC1O)C(=O)O
Canonical_SMILES	O[C@H]1C=N[C@@H](C1)C(=O)O
InChI	1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1
AuxInfo	1/1/N:3,1,4,5,2,6,9,7,8/E:(8,9)/F:3,1,4,5,2,6,9,8,7/rA:16cCCCCCNOOOHHHHHHH/rB:;;s1s3;s2s3;d1s5;d2;s2;s4;s1;s3;s3;s4;s5;s8;s9;/rC:-1.308,.9518,0;.8127,1.8173,0;;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;1.8127,1.8162,0;.3136,2.6838,0;-.8201,-1.7406,0;-1.7836,1.1061,0;.4889,-.1047,0;-.0527,-.4972,0;-1.4908,-.1031,0;.7682,.7476,0;.5641,3.1166,0;-1.2249,-2.0341,0;
Duplicates	ChEBI6151_t0;ChEBI27391_s0_t0;ChEBI37005_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6151_t0.sdf