CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195588 (108622)

Formula C₈H₁₃NO₃

MW 171.2

InChIKey WMLJYVSRHSZWQY-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.9108

PSA 66.4

MR 43.2675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.94943

PM7_Total_Energy_ev -2231.45911

PM7_Electronic_Energy_ev -12440.87322

PM7_Dipole_Debye 1.95361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 195.86

PM7_COSMO_Volue_cubic_ang 206.16

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 10.313

PM7_Global_Hardness_ev 5.1565

PM7_Global_Softness_ev 0.1939299912731504

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.289125

PM7_Electrophilicity_ev 2.2401282119654806

OPENEYE_Name 1-acetamidocyclopentanecarboxylic acid

SMILES C(=O)(C1(CCCC1)NC(=O)C)O

Canonical_SMILES CC(=O)NC1(CCCC1)C(=O)O

InChI 1/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)

AuxInfo 1/1/N:8,3,4,5,6,2,1,7,9,11,10,12/E:(2,3)(4,5)(11,12)/F:8,3,4,5,6,2,1,7,9,11,12,10/E:(2,3)(4,5)/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s2;s2s7;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s12;/rC:-2.9071,.2411,0;-1.3103,2.6839,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.8115,3.5493,0;-1.8091,1.8172,0;-3.7157,.8294,0;-.3103,2.6853,0;-3.0122,-.7533,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.3789,3.7999,0;-2.2442,3.2987,0;-2.0621,3.9819,0;-2.3091,1.8165,0;-3.4691,-.9564,0;

Duplicates ChEBI195588

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195588.sdf

Formula	C₈H₁₃NO₃
MW	171.2
InChIKey	WMLJYVSRHSZWQY-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.9108
PSA	66.4
MR	43.2675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.94943
PM7_Total_Energy_ev	-2231.45911
PM7_Electronic_Energy_ev	-12440.87322
PM7_Dipole_Debye	1.95361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	195.86
PM7_COSMO_Volue_cubic_ang	206.16
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	10.313
PM7_Global_Hardness_ev	5.1565
PM7_Global_Softness_ev	0.1939299912731504
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.289125
PM7_Electrophilicity_ev	2.2401282119654806
OPENEYE_Name	1-acetamidocyclopentanecarboxylic acid
SMILES	C(=O)(C1(CCCC1)NC(=O)C)O
Canonical_SMILES	CC(=O)NC1(CCCC1)C(=O)O
InChI	1/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)
AuxInfo	1/1/N:8,3,4,5,6,2,1,7,9,11,10,12/E:(2,3)(4,5)(11,12)/F:8,3,4,5,6,2,1,7,9,11,12,10/E:(2,3)(4,5)/rA:25nCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s2;s2s7;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s12;/rC:-2.9071,.2411,0;-1.3103,2.6839,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.8115,3.5493,0;-1.8091,1.8172,0;-3.7157,.8294,0;-.3103,2.6853,0;-3.0122,-.7533,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.3789,3.7999,0;-2.2442,3.2987,0;-2.0621,3.9819,0;-2.3091,1.8165,0;-3.4691,-.9564,0;
Duplicates	ChEBI195588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195588.sdf