CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41030_p7 (12976)

Formula C₇H₁₇N₂O₂

MW 161.22

InChIKey PJDINCOFOROBQW-QBDRRAKKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.51

logP -1.5162

PSA 92.58

MR 45.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.90253

PM7_Total_Energy_ev -2046.14289

PM7_Electronic_Energy_ev -11980.92349

PM7_Dipole_Debye 8.87827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.625

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 192.22

PM7_COSMO_Volue_cubic_ang 207.8

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 12.625

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -7.9815

PM7_Electronigativity_ev 7.9815

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 6.859517847528804

OPENEYE_Name (3~{S})-3,7-bis(azaniumyl)heptanoate

SMILES C(=O)(CC(CCCC[NH3+])[NH3+])[O-]

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

InChI 1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1

InChI_3D 1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+2/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,2,7,1,8,9,10,11/E:(10,11)/F:m/E:m/rA:28cCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.116,-1.6651,0;-1.616,-.799,0;-3.75,-6.4952,0;-2.299,-.9821,0;

Duplicates ChEBI41030_p7;ChEBI181201_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p7.sdf

Formula	C₇H₁₇N₂O₂
MW	161.22
InChIKey	PJDINCOFOROBQW-QBDRRAKKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.51
logP	-1.5162
PSA	92.58
MR	45.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.90253
PM7_Total_Energy_ev	-2046.14289
PM7_Electronic_Energy_ev	-11980.92349
PM7_Dipole_Debye	8.87827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.625
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	192.22
PM7_COSMO_Volue_cubic_ang	207.8
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	12.625
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-7.9815
PM7_Electronigativity_ev	7.9815
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	6.859517847528804
OPENEYE_Name	(3~{S})-3,7-bis(azaniumyl)heptanoate
SMILES	C(=O)(CC(CCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC[C@@H](CC(=O)O)[NH3+]
InChI	1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/fC7H17N2O2/h8-9H/q+1
InChI_3D	1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+2/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,2,7,1,8,9,10,11/E:(10,11)/F:m/E:m/rA:28cCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s2s5;s6;s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s8;s9;/rC:;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.116,-1.6651,0;-1.616,-.799,0;-3.75,-6.4952,0;-2.299,-.9821,0;
Duplicates	ChEBI41030_p7;ChEBI181201_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41030_p7.sdf