CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15685 (5082)

Formula C₁₁H₁₂NO₈

MW 286.22

InChIKey SDVXSCSNVVZWDD-SDIGUUSSNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP -0.3645

PSA 158.07

MR 63.5081

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.88899

PM7_Total_Energy_ev -4063.57498

PM7_Electronic_Energy_ev -23205.20982

PM7_Dipole_Debye 1.99517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.086

PM7_LUMO_Energy_ev 8.135

PM7_COSMO_Area_square_ang 307.42

PM7_COSMO_Volue_cubic_ang 322.35

PM7_Electron_Affinity_ev -8.135

PM7_Ionization_Energy_ev 1.086

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev 3.5245

PM7_Electronigativity_ev -3.5245

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 1.3471532642880382

OPENEYE_Name (2~{S})-2-(3-carboxylatopropanoylamino)-6-oxo-heptanedioate

SMILES C(=O)(C(=O)[O-])CCCC(C(=O)[O-])NC(=O)CCC(=O)[O-]

Canonical_SMILES O=C(N[C@H](C(=O)O)CCCC(=O)C(=O)O)CCC(=O)O

InChI 1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/fC11H12NO8/h12H/q-3

InChI_3D 1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1

AuxInfo 1/1/N:9,10,6,7,8,11,1,3,4,5,2,12,16,18,14,19,15,20,13,17/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:32cCCCCCCCCCCCNO-O-O-OOOOOHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4s7;s6;s9;s5s10;s3s11;s2;s4;s5;d1;d2;d3;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-2,5.1962,0;-3.5,7.7942,0;-2.866,2.9641,0;-.5,.866,0;-2.5,6.0622,0;-3,6.9282,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;0,-1.7321,0;-3,8.6603,0;-2.866,1.9641,0;1,0,0;-1.5,-.866,0;-1,5.1962,0;-4.5,7.7942,0;-3.732,3.4641,0;-.933,.616,0;-.067,1.116,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3,4.3301,0;

Duplicates ChEBI15685

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15685.sdf

Formula	C₁₁H₁₂NO₈
MW	286.22
InChIKey	SDVXSCSNVVZWDD-SDIGUUSSNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	-0.3645
PSA	158.07
MR	63.5081
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.88899
PM7_Total_Energy_ev	-4063.57498
PM7_Electronic_Energy_ev	-23205.20982
PM7_Dipole_Debye	1.99517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.086
PM7_LUMO_Energy_ev	8.135
PM7_COSMO_Area_square_ang	307.42
PM7_COSMO_Volue_cubic_ang	322.35
PM7_Electron_Affinity_ev	-8.135
PM7_Ionization_Energy_ev	1.086
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	3.5245
PM7_Electronigativity_ev	-3.5245
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	1.3471532642880382
OPENEYE_Name	(2~{S})-2-(3-carboxylatopropanoylamino)-6-oxo-heptanedioate
SMILES	C(=O)(C(=O)[O-])CCCC(C(=O)[O-])NC(=O)CCC(=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCCC(=O)C(=O)O)CCC(=O)O
InChI	1/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/fC11H12NO8/h12H/q-3
InChI_3D	1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1
AuxInfo	1/1/N:9,10,6,7,8,11,1,3,4,5,2,12,16,18,14,19,15,20,13,17/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:32cCCCCCCCCCCCNO-O-O-OOOOOHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4s7;s6;s9;s5s10;s3s11;s2;s4;s5;d1;d2;d3;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.5,-.866,0;-2,5.1962,0;-3.5,7.7942,0;-2.866,2.9641,0;-.5,.866,0;-2.5,6.0622,0;-3,6.9282,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;0,-1.7321,0;-3,8.6603,0;-2.866,1.9641,0;1,0,0;-1.5,-.866,0;-1,5.1962,0;-4.5,7.7942,0;-3.732,3.4641,0;-.933,.616,0;-.067,1.116,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3,4.3301,0;
Duplicates	ChEBI15685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15685.sdf