CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184065_p7 (98803)

Formula C₇H₁₄NO₄

MW 176.19

InChIKey YEJSPQZHMWGIGP-KPKKIZCUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP -1.2769

PSA 80.24

MR 42.2981

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.51298

PM7_Total_Energy_ev -2409.70342

PM7_Electronic_Energy_ev -12718.69226

PM7_Dipole_Debye 9.08626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.972

PM7_LUMO_Energy_ev -4.394

PM7_COSMO_Area_square_ang 215.28

PM7_COSMO_Volue_cubic_ang 217.86

PM7_Electron_Affinity_ev 4.394

PM7_Ionization_Energy_ev 13.972

PM7_Energy_Gap_ev 9.578

PM7_Global_Hardness_ev 4.789

PM7_Global_Softness_ev 0.20881186051367717

PM7_Chemical_Potential_ev -9.183

PM7_Electronigativity_ev 9.183

PM7_Back_Donation_Energy_ev -1.19725

PM7_Electrophilicity_ev 8.804289935268324

OPENEYE_Name [(1~{S})-4-methoxy-1-methoxycarbonyl-4-oxo-butyl]ammonium

SMILES C(=O)(CCC(C(=O)OC)[NH3+])OC

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

InChI 1/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/fC7H14NO4/h8H/q+1

InChI_3D 1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,6,5,7,1,2,8,9,10,11,12/F:m/rA:26cCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s7;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-.634,-3.0981,0;0,1.7321,0;.2321,-4.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.0179,-5.0311,0;.4821,-4.1651,0;.6651,-4.8481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI184065_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p7.sdf

Formula	C₇H₁₄NO₄
MW	176.19
InChIKey	YEJSPQZHMWGIGP-KPKKIZCUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	-1.2769
PSA	80.24
MR	42.2981
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.51298
PM7_Total_Energy_ev	-2409.70342
PM7_Electronic_Energy_ev	-12718.69226
PM7_Dipole_Debye	9.08626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.972
PM7_LUMO_Energy_ev	-4.394
PM7_COSMO_Area_square_ang	215.28
PM7_COSMO_Volue_cubic_ang	217.86
PM7_Electron_Affinity_ev	4.394
PM7_Ionization_Energy_ev	13.972
PM7_Energy_Gap_ev	9.578
PM7_Global_Hardness_ev	4.789
PM7_Global_Softness_ev	0.20881186051367717
PM7_Chemical_Potential_ev	-9.183
PM7_Electronigativity_ev	9.183
PM7_Back_Donation_Energy_ev	-1.19725
PM7_Electrophilicity_ev	8.804289935268324
OPENEYE_Name	[(1~{S})-4-methoxy-1-methoxycarbonyl-4-oxo-butyl]ammonium
SMILES	C(=O)(CCC(C(=O)OC)[NH3+])OC
Canonical_SMILES	COC(=O)CC[C@@H](C(=O)OC)[NH3+]
InChI	1/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/fC7H14NO4/h8H/q+1
InChI_3D	1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,6,5,7,1,2,8,9,10,11,12/F:m/rA:26cCCCCCCCN+OOOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s7;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-.634,-3.0981,0;0,1.7321,0;.2321,-4.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.0179,-5.0311,0;.4821,-4.1651,0;.6651,-4.8481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI184065_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p7.sdf