CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33991_p7 (10587)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey MLLSSTJTARJLHK-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP -0.5184

PSA 64.94

MR 34.5789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.6334

PM7_Total_Energy_ev -1660.69026

PM7_Electronic_Energy_ev -8153.50658

PM7_Dipole_Debye 19.3463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.642

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 159.05

PM7_COSMO_Volue_cubic_ang 159.73

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 7.642

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.072

PM7_Electronigativity_ev 4.072

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.3222946778711484

OPENEYE_Name (1~{S},3~{S})-3-azaniumylcyclopentanecarboxylate

SMILES C(=O)(C1CCC(C1)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H]1CC[C@@H](C1)[NH3+]

InChI 1/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:1.1882,2.4666,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9071,.2411,0;2.1882,2.4656,0;.6891,3.3331,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;

Duplicates ChEBI33991_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	MLLSSTJTARJLHK-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	-0.5184
PSA	64.94
MR	34.5789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.6334
PM7_Total_Energy_ev	-1660.69026
PM7_Electronic_Energy_ev	-8153.50658
PM7_Dipole_Debye	19.3463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.642
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	159.05
PM7_COSMO_Volue_cubic_ang	159.73
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	7.642
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.072
PM7_Electronigativity_ev	4.072
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.3222946778711484
OPENEYE_Name	(1~{S},3~{S})-3-azaniumylcyclopentanecarboxylate
SMILES	C(=O)(C1CCC(C1)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]1CC[C@@H](C1)[NH3+]
InChI	1/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:1.1882,2.4666,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-2.9071,.2411,0;2.1882,2.4656,0;.6891,3.3331,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;
Duplicates	ChEBI33991_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p7.sdf