CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15616_p7 (5022)

Formula C₆H₁₅N₂O₂

MW 147.2

InChIKey NGDLSXMSQYUVSJ-UNUWVNTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 -2.96

logP -1.9079

PSA 92.58

MR 40.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.98933

PM7_Total_Energy_ev -1895.42013

PM7_Electronic_Energy_ev -10465.8612

PM7_Dipole_Debye 14.29488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.729

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 178.34

PM7_COSMO_Volue_cubic_ang 189.03

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 12.729

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -8.3335

PM7_Electronigativity_ev 8.3335

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 7.899809151404846

OPENEYE_Name (3~{S},5~{S})-3,5-bis(azaniumyl)hexanoate

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

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

InChI 1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1

InChI_3D 1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+2/t4-,5-/m0/s1

AuxInfo 1/1/N:2,4,3,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-.384,-2.6651,0;.299,-2.4821,0;-3.299,-2.7141,0;.116,-1.799,0;

Duplicates ChEBI15616_p7;ChEBI21282_p7;ChEBI57436

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p7.sdf

Formula	C₆H₁₅N₂O₂
MW	147.2
InChIKey	NGDLSXMSQYUVSJ-UNUWVNTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	-2.96
logP	-1.9079
PSA	92.58
MR	40.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.98933
PM7_Total_Energy_ev	-1895.42013
PM7_Electronic_Energy_ev	-10465.8612
PM7_Dipole_Debye	14.29488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.729
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	178.34
PM7_COSMO_Volue_cubic_ang	189.03
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	12.729
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-8.3335
PM7_Electronigativity_ev	8.3335
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	7.899809151404846
OPENEYE_Name	(3~{S},5~{S})-3,5-bis(azaniumyl)hexanoate
SMILES	C(=O)(CC(CC(C)[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)C[C@H](C[C@@H]([NH3+])C)[NH3+]
InChI	1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1
InChI_3D	1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+2/t4-,5-/m0/s1
AuxInfo	1/1/N:2,4,3,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-.384,-2.6651,0;.299,-2.4821,0;-3.299,-2.7141,0;.116,-1.799,0;
Duplicates	ChEBI15616_p7;ChEBI21282_p7;ChEBI57436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15616_p7.sdf