CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184065_p0 (98802)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey YEJSPQZHMWGIGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.1402

PSA 78.62

MR 41.0404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.84033

PM7_Total_Energy_ev -2403.11695

PM7_Electronic_Energy_ev -12413.22964

PM7_Dipole_Debye 1.9236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.302

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 213.13

PM7_COSMO_Volue_cubic_ang 215.72

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 10.302

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 2.2269438038343985

OPENEYE_Name dimethyl (2~{S})-2-aminopentanedioate

SMILES C(=O)(CCC(C(=O)OC)N)OC

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

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

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

AuxInfo 1/0/N:3,4,6,5,7,1,2,8,9,10,11,12/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s7;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2,-3.4641,0;0,1.7321,0;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.799,-2.3481,0;-2.366,-1.5981,0;

Duplicates ChEBI184065_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p0.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	YEJSPQZHMWGIGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.1402
PSA	78.62
MR	41.0404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.84033
PM7_Total_Energy_ev	-2403.11695
PM7_Electronic_Energy_ev	-12413.22964
PM7_Dipole_Debye	1.9236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.302
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	213.13
PM7_COSMO_Volue_cubic_ang	215.72
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	10.302
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	2.2269438038343985
OPENEYE_Name	dimethyl (2~{S})-2-aminopentanedioate
SMILES	C(=O)(CCC(C(=O)OC)N)OC
Canonical_SMILES	COC(=O)CC[C@@H](C(=O)OC)N
InChI	1/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3
InChI_3D	1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1
AuxInfo	1/0/N:3,4,6,5,7,1,2,8,9,10,11,12/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s7;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-2,-3.4641,0;0,1.7321,0;-3.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-1.5,-4.3301,0;-.5,.866,0;-3,-3.4641,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.799,-2.3481,0;-2.366,-1.5981,0;
Duplicates	ChEBI184065_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184065_p0.sdf