CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180914_p7 (96694)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey ADSALMJPJUKESW-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP 0.7561

PSA 53.91

MR 38.2932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.59855

PM7_Total_Energy_ev -1660.86479

PM7_Electronic_Energy_ev -8040.28775

PM7_Dipole_Debye 17.51582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.169

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 162.76

PM7_COSMO_Volue_cubic_ang 163.33

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.169

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.450733568075117

OPENEYE_Name 2-[(2~{R})-pyrrolidin-1-ium-2-yl]acetate

SMILES C(=O)(CC1CCC[NH2+]1)[O-]

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

InChI 1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/f/h7H

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

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/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;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI180914_p7;ChEBI182597_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	ADSALMJPJUKESW-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	0.7561
PSA	53.91
MR	38.2932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.59855
PM7_Total_Energy_ev	-1660.86479
PM7_Electronic_Energy_ev	-8040.28775
PM7_Dipole_Debye	17.51582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.169
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	162.76
PM7_COSMO_Volue_cubic_ang	163.33
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.169
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.450733568075117
OPENEYE_Name	2-[(2~{R})-pyrrolidin-1-ium-2-yl]acetate
SMILES	C(=O)(CC1CCC[NH2+]1)[O-]
Canonical_SMILES	OC(=O)C[C@H]1CCC[NH2+]1
InChI	1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;s3;s1s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/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;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI180914_p7;ChEBI182597_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180914_p7.sdf