CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1010_s0_p7 (241)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey KSIJECNNZVKMJG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -0.9493

PSA 82.01

MR 36.8929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.2667

PM7_Total_Energy_ev -1957.29505

PM7_Electronic_Energy_ev -9231.64772

PM7_Dipole_Debye 8.1127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.425

PM7_COSMO_Area_square_ang 182.63

PM7_COSMO_Volue_cubic_ang 178.97

PM7_Electron_Affinity_ev -0.425

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.0818941486690106

OPENEYE_Name (2~{S})-2-azaniumyl-5-oxo-hexanoate

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

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

InChI 1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,9,8,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+O-OOHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s6;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.366,2.0981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-3.2321,2.5981,0;1,0,0;-2.366,1.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;

Duplicates ChEBI1010_s0_p7;ChEBI19450_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p7.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	KSIJECNNZVKMJG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-0.9493
PSA	82.01
MR	36.8929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.2667
PM7_Total_Energy_ev	-1957.29505
PM7_Electronic_Energy_ev	-9231.64772
PM7_Dipole_Debye	8.1127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.425
PM7_COSMO_Area_square_ang	182.63
PM7_COSMO_Volue_cubic_ang	178.97
PM7_Electron_Affinity_ev	-0.425
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.0818941486690106
OPENEYE_Name	(2~{S})-2-azaniumyl-5-oxo-hexanoate
SMILES	C(=O)(C)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,9,8,10/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+O-OOHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s6;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-2.366,2.0981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-3.2321,2.5981,0;1,0,0;-2.366,1.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;
Duplicates	ChEBI1010_s0_p7;ChEBI19450_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1010_s0_p7.sdf