CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184713_s0_p7_t0 (99411)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey HNXMRPDBOJFZES-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 7

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 -0.92

logP 0.3871

PSA 82.01

MR 55.6469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.88853

PM7_Total_Energy_ev -2529.43329

PM7_Electronic_Energy_ev -14419.82632

PM7_Dipole_Debye 8.6436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 252.76

PM7_COSMO_Volue_cubic_ang 257.44

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.064043209876543

OPENEYE_Name (~{E},2~{R})-2-azaniumyl-3-oxo-dec-4-enoate

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

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

InChI 1/C10H17NO3/c1-2-3-4-5-6-7-8(12)9(11)10(13)14/h6-7,9H,2-5,11H2,1H3,(H,13,14)/f/h11H

InChI_3D 1S/C10H17NO3/c1-2-3-4-5-6-7-8(12)9(11)10(13)14/h6-7,9H,2-5,11H2,1H3,(H,13,14)/p+1/b7-6+/t9-/m1/s1

AuxInfo 1/1/N:5,7,9,8,6,2,1,3,10,4,11,12,13,14/E:(13,14)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s5;s6;s7s8;s3s4;s10;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,.866,0;2,-5.1962,0;0,-1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-1.5,.866,0;-1.5,1.866,0;0,1.7321,0;-3,0,0;-3,1.7321,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.5,.366,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;

Duplicates ChEBI184713_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184713_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184713_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184713_s0_p7_t0.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	HNXMRPDBOJFZES-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	7
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	-0.92
logP	0.3871
PSA	82.01
MR	55.6469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.88853
PM7_Total_Energy_ev	-2529.43329
PM7_Electronic_Energy_ev	-14419.82632
PM7_Dipole_Debye	8.6436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	252.76
PM7_COSMO_Volue_cubic_ang	257.44
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.064043209876543
OPENEYE_Name	(~{E},2~{R})-2-azaniumyl-3-oxo-dec-4-enoate
SMILES	C(=CCCCCC)C(=O)C(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCC/C=C/C(=O)[C@@H]([NH3+])C(=O)O
InChI	1/C10H17NO3/c1-2-3-4-5-6-7-8(12)9(11)10(13)14/h6-7,9H,2-5,11H2,1H3,(H,13,14)/f/h11H
InChI_3D	1S/C10H17NO3/c1-2-3-4-5-6-7-8(12)9(11)10(13)14/h6-7,9H,2-5,11H2,1H3,(H,13,14)/p+1/b7-6+/t9-/m1/s1
AuxInfo	1/1/N:5,7,9,8,6,2,1,3,10,4,11,12,13,14/E:(13,14)/F:m/E:m/rA:31cCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s5;s6;s7s8;s3s4;s10;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,.866,0;2,-5.1962,0;0,-1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-1.5,.866,0;-1.5,1.866,0;0,1.7321,0;-3,0,0;-3,1.7321,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-1.5,.366,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;
Duplicates	ChEBI184713_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184713_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184713_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184713_s0_p7_t0.sdf