CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177881 (94122)

Formula C₉H₁₁O₇

MW 231.18

InChIKey NLOCBSDWTSPKMJ-KHPZUGDFNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP -0.2223

PSA 132.13

MR 51.8542

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.33815

PM7_Total_Energy_ev -3321.07313

PM7_Electronic_Energy_ev -17711.56923

PM7_Dipole_Debye 4.39066

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.603

PM7_LUMO_Energy_ev 11.394

PM7_COSMO_Area_square_ang 250.87

PM7_COSMO_Volue_cubic_ang 265.4

PM7_Electron_Affinity_ev -11.394

PM7_Ionization_Energy_ev -0.603

PM7_Energy_Gap_ev 10.791

PM7_Global_Hardness_ev 5.3955

PM7_Global_Softness_ev 0.18533963488091929

PM7_Chemical_Potential_ev 5.9985

PM7_Electronigativity_ev -5.9985

PM7_Back_Donation_Energy_ev -1.348875

PM7_Electrophilicity_ev 3.334445579649708

OPENEYE_Name (1~{R},2~{S})-1-hydroxyhexane-1,2,6-tricarboxylate

SMILES C(=O)(CCCCC(C(=O)[O-])C(C(=O)[O-])O)[O-]

Canonical_SMILES OC(=O)CCCC[C@@H]([C@H](C(=O)O)O)C(=O)O

InChI 1/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3/fC9H11O7/q-3

InChI_3D 1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m0/s1

AuxInfo 1/1/N:6,5,7,4,8,1,9,2,3,10,13,16,11,14,12,15/E:(10,11)(13,14)(15,16)/F:m/E:m/rA:27cCCCCCCCCCO-O-O-OOOOHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s7;s3s8;s1;s2;s3;d1;d2;d3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s16;/rC:;-3.366,-3.8301,0;-3.5,-6.0622,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;-4.2321,-4.3301,0;-4.5,-6.0622,0;1,0,0;-3.366,-2.8301,0;-3,-6.9282,0;-2.134,-5.6962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.134,-6.1962,0;

Duplicates ChEBI177881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177881.sdf

Formula	C₉H₁₁O₇
MW	231.18
InChIKey	NLOCBSDWTSPKMJ-KHPZUGDFNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	-0.2223
PSA	132.13
MR	51.8542
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.33815
PM7_Total_Energy_ev	-3321.07313
PM7_Electronic_Energy_ev	-17711.56923
PM7_Dipole_Debye	4.39066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.603
PM7_LUMO_Energy_ev	11.394
PM7_COSMO_Area_square_ang	250.87
PM7_COSMO_Volue_cubic_ang	265.4
PM7_Electron_Affinity_ev	-11.394
PM7_Ionization_Energy_ev	-0.603
PM7_Energy_Gap_ev	10.791
PM7_Global_Hardness_ev	5.3955
PM7_Global_Softness_ev	0.18533963488091929
PM7_Chemical_Potential_ev	5.9985
PM7_Electronigativity_ev	-5.9985
PM7_Back_Donation_Energy_ev	-1.348875
PM7_Electrophilicity_ev	3.334445579649708
OPENEYE_Name	(1~{R},2~{S})-1-hydroxyhexane-1,2,6-tricarboxylate
SMILES	C(=O)(CCCCC(C(=O)[O-])C(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)CCCC[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI	1/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3/fC9H11O7/q-3
InChI_3D	1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m0/s1
AuxInfo	1/1/N:6,5,7,4,8,1,9,2,3,10,13,16,11,14,12,15/E:(10,11)(13,14)(15,16)/F:m/E:m/rA:27cCCCCCCCCCO-O-O-OOOOHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s7;s3s8;s1;s2;s3;d1;d2;d3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s16;/rC:;-3.366,-3.8301,0;-3.5,-6.0622,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-.5,.866,0;-4.2321,-4.3301,0;-4.5,-6.0622,0;1,0,0;-3.366,-2.8301,0;-3,-6.9282,0;-2.134,-5.6962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.134,-6.1962,0;
Duplicates	ChEBI177881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177881.sdf