CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181436_p7 (96985)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey XDOLZJYETYVRKV-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 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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 0.2634

PSA 64.94

MR 41.4999

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.80677

PM7_Total_Energy_ev -1836.49974

PM7_Electronic_Energy_ev -8975.96618

PM7_Dipole_Debye 41.83745

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.216

PM7_LUMO_Energy_ev -2.253

PM7_COSMO_Area_square_ang 204.91

PM7_COSMO_Volue_cubic_ang 197.06

PM7_Electron_Affinity_ev 2.253

PM7_Ionization_Energy_ev 6.216

PM7_Energy_Gap_ev 3.963

PM7_Global_Hardness_ev 1.9815

PM7_Global_Softness_ev 0.5046681806712087

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -0.495375

PM7_Electrophilicity_ev 4.524600113550341

OPENEYE_Name 7-azaniumylheptanoate

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

Canonical_SMILES [NH3+]CCCCCCC(=O)O

InChI 1/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)/f/h8H

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

AuxInfo 1/1/N:4,5,3,6,2,7,1,8,9,10/E:(9,10)/F:m/E:m/rA:25nCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/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;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;

Duplicates ChEBI181436_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p7.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	XDOLZJYETYVRKV-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	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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	0.2634
PSA	64.94
MR	41.4999
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.80677
PM7_Total_Energy_ev	-1836.49974
PM7_Electronic_Energy_ev	-8975.96618
PM7_Dipole_Debye	41.83745
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.216
PM7_LUMO_Energy_ev	-2.253
PM7_COSMO_Area_square_ang	204.91
PM7_COSMO_Volue_cubic_ang	197.06
PM7_Electron_Affinity_ev	2.253
PM7_Ionization_Energy_ev	6.216
PM7_Energy_Gap_ev	3.963
PM7_Global_Hardness_ev	1.9815
PM7_Global_Softness_ev	0.5046681806712087
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-0.495375
PM7_Electrophilicity_ev	4.524600113550341
OPENEYE_Name	7-azaniumylheptanoate
SMILES	C(=O)(CCCCCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCCC(=O)O
InChI	1/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)/p+1
AuxInfo	1/1/N:4,5,3,6,2,7,1,8,9,10/E:(9,10)/F:m/E:m/rA:25nCCCCCCCN+OO-HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/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;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;
Duplicates	ChEBI181436_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181436_p7.sdf