CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16352_s0 (5579)

Formula C₅H₇NO₃

MW 129.12

InChIKey AOMLMYXPXUTBQH-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 1

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 -2.17

logP -1.2878

PSA 69.89

MR 33.9796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.5166

PM7_Total_Energy_ev -1780.1878

PM7_Electronic_Energy_ev -7672.5499

PM7_Dipole_Debye 4.09678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.977

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 152.69

PM7_COSMO_Volue_cubic_ang 145.58

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 10.977

PM7_Energy_Gap_ev 10.682

PM7_Global_Hardness_ev 5.341

PM7_Global_Softness_ev 0.1872308556450103

PM7_Chemical_Potential_ev -5.636

PM7_Electronigativity_ev 5.636

PM7_Back_Donation_Energy_ev -1.33525

PM7_Electrophilicity_ev 2.9736468826062534

OPENEYE_Name (3~{S})-3-hydroxy-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

SMILES C1(=NCC(C1)O)C(=O)O

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

InChI 1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,9,7,8/E:(8,9)/F:3,4,5,1,2,6,9,8,7/rA:16cCCCCCNOOOHHHHHHH/rB:s1;s1;;s3s4;d1s4;d2;s2;s5;s3;s3;s4;s4;s5;s8;s9;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;-1.466,2.2385,0;-2.0006,.591,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4761,.7453,0;2.8664,-.8424,0;

Duplicates ChEBI16352_s0;ChEBI88149

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16352_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16352_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16352_s0.sdf

Formula	C₅H₇NO₃
MW	129.12
InChIKey	AOMLMYXPXUTBQH-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	1
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	-2.17
logP	-1.2878
PSA	69.89
MR	33.9796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.5166
PM7_Total_Energy_ev	-1780.1878
PM7_Electronic_Energy_ev	-7672.5499
PM7_Dipole_Debye	4.09678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.977
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	152.69
PM7_COSMO_Volue_cubic_ang	145.58
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	10.977
PM7_Energy_Gap_ev	10.682
PM7_Global_Hardness_ev	5.341
PM7_Global_Softness_ev	0.1872308556450103
PM7_Chemical_Potential_ev	-5.636
PM7_Electronigativity_ev	5.636
PM7_Back_Donation_Energy_ev	-1.33525
PM7_Electrophilicity_ev	2.9736468826062534
OPENEYE_Name	(3~{S})-3-hydroxy-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
SMILES	C1(=NCC(C1)O)C(=O)O
Canonical_SMILES	O[C@@H]1CN=C(C1)C(=O)O
InChI	1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,9,7,8/E:(8,9)/F:3,4,5,1,2,6,9,8,7/rA:16cCCCCCNOOOHHHHHHH/rB:s1;s1;;s3s4;d1s4;d2;s2;s5;s3;s3;s4;s4;s5;s8;s9;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.3133,.9518,0;1.0015,0,0;.5008,1.5426,0;-1.466,2.2385,0;-2.0006,.591,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.4761,.7453,0;2.8664,-.8424,0;
Duplicates	ChEBI16352_s0;ChEBI88149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16352_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16352_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16352_s0.sdf