CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36761 (11963)

Formula C₅H₇NO₂

MW 113.12

InChIKey RHTAIKJZSXNELN-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.2586

PSA 49.66

MR 32.8178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.7257

PM7_Total_Energy_ev -1485.00342

PM7_Electronic_Energy_ev -6193.14306

PM7_Dipole_Debye 3.70276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 144.09

PM7_COSMO_Volue_cubic_ang 133.75

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 10.944

PM7_Global_Hardness_ev 5.472

PM7_Global_Softness_ev 0.1827485380116959

PM7_Chemical_Potential_ev -5.529

PM7_Electronigativity_ev 5.529

PM7_Back_Donation_Energy_ev -1.368

PM7_Electrophilicity_ev 2.793296875

OPENEYE_Name 3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

SMILES C1(=NCCC1)C(=O)O

Canonical_SMILES OC(=O)C1=NCCC1

InChI 1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h7H

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

AuxInfo 1/1/N:4,3,5,1,2,6,7,8/E:(7,8)/F:4,3,5,1,2,6,8,7/rA:15nCCCCCNOOHHHHHHH/rB:s1;s1;s3;s4;d1s5;d2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.466,2.2385,0;-2.0006,.591,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4761,.7453,0;

Duplicates ChEBI36761

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36761.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	RHTAIKJZSXNELN-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.2586
PSA	49.66
MR	32.8178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.7257
PM7_Total_Energy_ev	-1485.00342
PM7_Electronic_Energy_ev	-6193.14306
PM7_Dipole_Debye	3.70276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	144.09
PM7_COSMO_Volue_cubic_ang	133.75
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	10.944
PM7_Global_Hardness_ev	5.472
PM7_Global_Softness_ev	0.1827485380116959
PM7_Chemical_Potential_ev	-5.529
PM7_Electronigativity_ev	5.529
PM7_Back_Donation_Energy_ev	-1.368
PM7_Electrophilicity_ev	2.793296875
OPENEYE_Name	3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
SMILES	C1(=NCCC1)C(=O)O
Canonical_SMILES	OC(=O)C1=NCCC1
InChI	1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)
AuxInfo	1/1/N:4,3,5,1,2,6,7,8/E:(7,8)/F:4,3,5,1,2,6,8,7/rA:15nCCCCCNOOHHHHHHH/rB:s1;s1;s3;s4;d1s5;d2;s2;s3;s3;s4;s4;s5;s5;s8;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.466,2.2385,0;-2.0006,.591,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4761,.7453,0;
Duplicates	ChEBI36761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36761.sdf