CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180914_p0 (96693)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey ADSALMJPJUKESW-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 0.5419

PSA 49.33

MR 37.3305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.2551

PM7_Total_Energy_ev -1662.71633

PM7_Electronic_Energy_ev -7915.81935

PM7_Dipole_Debye 0.98348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev 0.747

PM7_COSMO_Area_square_ang 164.83

PM7_COSMO_Volue_cubic_ang 162.55

PM7_Electron_Affinity_ev -0.747

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 10.057

PM7_Global_Hardness_ev 5.0285

PM7_Global_Softness_ev 0.19886646117132345

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.257125

PM7_Electrophilicity_ev 1.8227346375658746

OPENEYE_Name 2-[(2~{R})-pyrrolidin-2-yl]acetic acid

SMILES C(=O)(CC1CCCN1)O

Canonical_SMILES OC(=O)C[C@H]1CCCN1

InChI 1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:2,3,4,6,5,1,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;/rC:2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;3.6908,3.3308,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.5,2.0426,0;2.4422,4.6312,0;

Duplicates ChEBI180914_p0;ChEBI182597_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	ADSALMJPJUKESW-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	0.5419
PSA	49.33
MR	37.3305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.2551
PM7_Total_Energy_ev	-1662.71633
PM7_Electronic_Energy_ev	-7915.81935
PM7_Dipole_Debye	0.98348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	0.747
PM7_COSMO_Area_square_ang	164.83
PM7_COSMO_Volue_cubic_ang	162.55
PM7_Electron_Affinity_ev	-0.747
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	10.057
PM7_Global_Hardness_ev	5.0285
PM7_Global_Softness_ev	0.19886646117132345
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.257125
PM7_Electrophilicity_ev	1.8227346375658746
OPENEYE_Name	2-[(2~{R})-pyrrolidin-2-yl]acetic acid
SMILES	C(=O)(CC1CCCN1)O
Canonical_SMILES	OC(=O)C[C@H]1CCCN1
InChI	1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:2,3,4,6,5,1,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s9;/rC:2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;3.6908,3.3308,0;2.1918,4.1985,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.5,2.0426,0;2.4422,4.6312,0;
Duplicates	ChEBI180914_p0;ChEBI182597_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p0.sdf