CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40682_p7 (12929)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey RDFMDVXONNIGBC-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

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 -0.82

logP 0.2618

PSA 64.94

MR 41.4999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.97451

PM7_Total_Energy_ev -1839.00718

PM7_Electronic_Energy_ev -9366.5754

PM7_Dipole_Debye 10.72881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 199.01

PM7_COSMO_Volue_cubic_ang 195.97

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.922

PM7_Global_Hardness_ev 4.961

PM7_Global_Softness_ev 0.20157226365652087

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.24025

PM7_Electrophilicity_ev 1.950332695021165

OPENEYE_Name (2~{S})-2-azaniumylheptanoate

SMILES C(=O)(C(CCCCC)[NH3+])[O-]

Canonical_SMILES CCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h8H

InChI_3D 1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s6;s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI40682_p7;ChEBI64304_s0_p7;ChEBI73738_p7;ChEBI133223_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p7.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	RDFMDVXONNIGBC-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
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	-0.82
logP	0.2618
PSA	64.94
MR	41.4999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.97451
PM7_Total_Energy_ev	-1839.00718
PM7_Electronic_Energy_ev	-9366.5754
PM7_Dipole_Debye	10.72881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	199.01
PM7_COSMO_Volue_cubic_ang	195.97
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.922
PM7_Global_Hardness_ev	4.961
PM7_Global_Softness_ev	0.20157226365652087
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.24025
PM7_Electrophilicity_ev	1.950332695021165
OPENEYE_Name	(2~{S})-2-azaniumylheptanoate
SMILES	C(=O)(C(CCCCC)[NH3+])[O-]
Canonical_SMILES	CCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s6;s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI40682_p7;ChEBI64304_s0_p7;ChEBI73738_p7;ChEBI133223_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p7.sdf