CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31010 (9048)

Formula C₇H₁₄O₄

MW 162.19

InChIKey JYAQWANEOPJVEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP -0.9319

PSA 77.76

MR 39.4864

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.74708

PM7_Total_Energy_ev -2230.34689

PM7_Electronic_Energy_ev -11873.83549

PM7_Dipole_Debye 5.99606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.877

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 190.97

PM7_COSMO_Volue_cubic_ang 203.85

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 9.877

PM7_Energy_Gap_ev 10.719

PM7_Global_Hardness_ev 5.3595

PM7_Global_Softness_ev 0.186584569456106

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.339875

PM7_Electrophilicity_ev 1.9038908713499394

OPENEYE_Name (3~{R},4~{S},5~{S})-3,4,5-trihydroxy-3-methyl-hexanal

SMILES C(=O)CC(C)(C(C(C)O)O)O

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

InChI 1/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3

InChI_3D 1S/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9,10,11/rA:25cCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s4s6;d1;s5;s6;s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;-2.5,-4.3301,0;-1.866,-1.2321,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.134,-2.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-.634,-3.5981,0;.299,-1.9821,0;

Duplicates ChEBI31010

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31010.sdf

Formula	C₇H₁₄O₄
MW	162.19
InChIKey	JYAQWANEOPJVEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	-0.9319
PSA	77.76
MR	39.4864
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.74708
PM7_Total_Energy_ev	-2230.34689
PM7_Electronic_Energy_ev	-11873.83549
PM7_Dipole_Debye	5.99606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.877
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	190.97
PM7_COSMO_Volue_cubic_ang	203.85
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	9.877
PM7_Energy_Gap_ev	10.719
PM7_Global_Hardness_ev	5.3595
PM7_Global_Softness_ev	0.186584569456106
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.339875
PM7_Electrophilicity_ev	1.9038908713499394
OPENEYE_Name	(3~{R},4~{S},5~{S})-3,4,5-trihydroxy-3-methyl-hexanal
SMILES	C(=O)CC(C)(C(C(C)O)O)O
Canonical_SMILES	C[C@]([C@H]([C@@H](O)C)O)(CC=O)O
InChI	1/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3
InChI_3D	1S/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9,10,11/rA:25cCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s3s4s6;d1;s5;s6;s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s9;s10;s11;/rC:;-2.5,-4.3301,0;-1.866,-1.2321,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.134,-2.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-.634,-3.5981,0;.299,-1.9821,0;
Duplicates	ChEBI31010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31010.sdf