CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194703_p7 (107881)

Formula C₅H₇NO₂

MW 113.12

InChIKey OMGHIGVFLOPEHJ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP 0.142

PSA 53.91

MR 33.0122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.2828

PM7_Total_Energy_ev -1483.93063

PM7_Electronic_Energy_ev -6293.83527

PM7_Dipole_Debye 11.14242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 140.5

PM7_COSMO_Volue_cubic_ang 133.11

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.5514595926412613

OPENEYE_Name (2~{S})-2,5-dihydro-1~{H}-pyrrol-1-ium-2-carboxylate

SMILES C1=CC([NH2+]C1)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1C=CC[NH2+]1

InChI 1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/f/h6H

InChI_3D 1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCCN+OO-HHHHHHH/rB:d1;;s1;s2s3;s4s5;d3;s3;s1;s2;s4;s4;s5;s6;s6;/rC:;1.0015,0,0;2.2261,.5435,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.3289,-.4512,0;3.0362,1.1299,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI194703_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p7.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	OMGHIGVFLOPEHJ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	0.142
PSA	53.91
MR	33.0122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.2828
PM7_Total_Energy_ev	-1483.93063
PM7_Electronic_Energy_ev	-6293.83527
PM7_Dipole_Debye	11.14242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	140.5
PM7_COSMO_Volue_cubic_ang	133.11
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.5514595926412613
OPENEYE_Name	(2~{S})-2,5-dihydro-1~{H}-pyrrol-1-ium-2-carboxylate
SMILES	C1=CC([NH2+]C1)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C=CC[NH2+]1
InChI	1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCCN+OO-HHHHHHH/rB:d1;;s1;s2s3;s4s5;d3;s3;s1;s2;s4;s4;s5;s6;s6;/rC:;1.0015,0,0;2.2261,.5435,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.3289,-.4512,0;3.0362,1.1299,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI194703_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p7.sdf