CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181436_p0 (96984)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey XDOLZJYETYVRKV-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 7

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 0.45

logP 1.6805

PSA 63.32

MR 40.2422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.51994

PM7_Total_Energy_ev -1840.1739

PM7_Electronic_Energy_ev -8976.64567

PM7_Dipole_Debye 2.99386

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 205.06

PM7_COSMO_Volue_cubic_ang 198.17

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 10.459

PM7_Global_Hardness_ev 5.2295

PM7_Global_Softness_ev 0.19122287025528253

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.307375

PM7_Electrophilicity_ev 1.922816736781719

OPENEYE_Name 7-aminoheptanoic acid

SMILES C(=O)(CCCCCCN)O

Canonical_SMILES NCCCCCCC(=O)O

InChI 1/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)

AuxInfo 1/1/N:4,5,3,6,2,7,1,8,9,10/E:(9,10)/F:4,5,3,6,2,7,1,8,10,9/rA:25nCCCCCCCNOOHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-6.4952,0;-4,-6.0622,0;-.25,1.299,0;

Duplicates ChEBI181436_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p0.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	XDOLZJYETYVRKV-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	7
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	0.45
logP	1.6805
PSA	63.32
MR	40.2422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.51994
PM7_Total_Energy_ev	-1840.1739
PM7_Electronic_Energy_ev	-8976.64567
PM7_Dipole_Debye	2.99386
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	205.06
PM7_COSMO_Volue_cubic_ang	198.17
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	10.459
PM7_Global_Hardness_ev	5.2295
PM7_Global_Softness_ev	0.19122287025528253
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.307375
PM7_Electrophilicity_ev	1.922816736781719
OPENEYE_Name	7-aminoheptanoic acid
SMILES	C(=O)(CCCCCCN)O
Canonical_SMILES	NCCCCCCC(=O)O
InChI	1/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)
AuxInfo	1/1/N:4,5,3,6,2,7,1,8,9,10/E:(9,10)/F:4,5,3,6,2,7,1,8,10,9/rA:25nCCCCCCCNOOHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-6.4952,0;-4,-6.0622,0;-.25,1.299,0;
Duplicates	ChEBI181436_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p0.sdf