CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04620_p0 (4930)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey NILQLFBWTXNUOE-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 -2.5

logP 1.0428

PSA 63.32

MR 33.3592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.24417

PM7_Total_Energy_ev -1662.87569

PM7_Electronic_Energy_ev -8223.49963

PM7_Dipole_Debye 2.99387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.033

PM7_LUMO_Energy_ev 0.723

PM7_COSMO_Area_square_ang 158.05

PM7_COSMO_Volue_cubic_ang 161.72

PM7_Electron_Affinity_ev -0.723

PM7_Ionization_Energy_ev 10.033

PM7_Energy_Gap_ev 10.756

PM7_Global_Hardness_ev 5.378

PM7_Global_Softness_ev 0.1859427296392711

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.3445

PM7_Electrophilicity_ev 2.0145988285608034

OPENEYE_Name 1-aminocyclopentanecarboxylic acid

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

Canonical_SMILES OC(=O)C1(N)CCCC1

InChI 1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-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;-2.685,2.4655,0;-1.9356,2.8996,0;-3.4691,-.9564,0;

Duplicates DB04620_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	NILQLFBWTXNUOE-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	-2.5
logP	1.0428
PSA	63.32
MR	33.3592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.24417
PM7_Total_Energy_ev	-1662.87569
PM7_Electronic_Energy_ev	-8223.49963
PM7_Dipole_Debye	2.99387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.033
PM7_LUMO_Energy_ev	0.723
PM7_COSMO_Area_square_ang	158.05
PM7_COSMO_Volue_cubic_ang	161.72
PM7_Electron_Affinity_ev	-0.723
PM7_Ionization_Energy_ev	10.033
PM7_Energy_Gap_ev	10.756
PM7_Global_Hardness_ev	5.378
PM7_Global_Softness_ev	0.1859427296392711
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.3445
PM7_Electrophilicity_ev	2.0145988285608034
OPENEYE_Name	1-aminocyclopentanecarboxylic acid
SMILES	C(=O)(C1(CCCC1)N)O
Canonical_SMILES	OC(=O)C1(N)CCCC1
InChI	1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s9;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-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;-2.685,2.4655,0;-1.9356,2.8996,0;-3.4691,-.9564,0;
Duplicates	DB04620_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p0.sdf