CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33991_p0 (10586)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey MLLSSTJTARJLHK-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 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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 0.8987

PSA 63.32

MR 33.3212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.6108

PM7_Total_Energy_ev -1662.98854

PM7_Electronic_Energy_ev -8036.43366

PM7_Dipole_Debye 2.6822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.751

PM7_LUMO_Energy_ev 0.701

PM7_COSMO_Area_square_ang 161.99

PM7_COSMO_Volue_cubic_ang 161.56

PM7_Electron_Affinity_ev -0.701

PM7_Ionization_Energy_ev 9.751

PM7_Energy_Gap_ev 10.452

PM7_Global_Hardness_ev 5.226

PM7_Global_Softness_ev 0.19135093761959435

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.3065

PM7_Electrophilicity_ev 1.959015021048603

OPENEYE_Name (1~{S},3~{S})-3-aminocyclopentanecarboxylic acid

SMILES C(=O)(C1CCC(C1)N)O

Canonical_SMILES N[C@H]1CC[C@@H](C1)C(=O)O

InChI 1/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:2,3,4,5,6,1,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s9;/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;-2.9596,-.2561,0;-3.3114,.5353,0;.9395,3.7659,0;

Duplicates ChEBI33991_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	MLLSSTJTARJLHK-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	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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	0.8987
PSA	63.32
MR	33.3212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.6108
PM7_Total_Energy_ev	-1662.98854
PM7_Electronic_Energy_ev	-8036.43366
PM7_Dipole_Debye	2.6822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.751
PM7_LUMO_Energy_ev	0.701
PM7_COSMO_Area_square_ang	161.99
PM7_COSMO_Volue_cubic_ang	161.56
PM7_Electron_Affinity_ev	-0.701
PM7_Ionization_Energy_ev	9.751
PM7_Energy_Gap_ev	10.452
PM7_Global_Hardness_ev	5.226
PM7_Global_Softness_ev	0.19135093761959435
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.3065
PM7_Electrophilicity_ev	1.959015021048603
OPENEYE_Name	(1~{S},3~{S})-3-aminocyclopentanecarboxylic acid
SMILES	C(=O)(C1CCC(C1)N)O
Canonical_SMILES	N[C@H]1CC[C@@H](C1)C(=O)O
InChI	1/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:2,3,4,5,6,1,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;;s1s2s4;s3s4;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s9;/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;-2.9596,-.2561,0;-3.3114,.5353,0;.9395,3.7659,0;
Duplicates	ChEBI33991_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33991_p0.sdf