CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29612 (8733)

Formula C₈H₁₆O₄

MW 176.21

InChIKey AJSDVNKVGFVAQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP -0.2778

PSA 66.76

MR 44.2166

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.63043

PM7_Total_Energy_ev -2379.65796

PM7_Electronic_Energy_ev -13529.35363

PM7_Dipole_Debye 4.23817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev 0.702

PM7_COSMO_Area_square_ang 205.28

PM7_COSMO_Volue_cubic_ang 227.17

PM7_Electron_Affinity_ev -0.702

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 1.9900700245700245

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

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

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

InChI 1/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3

InChI_3D 1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9,10,11,12/rA:28cCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5s7;d1;s6;s7;s4s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;1.5981,-3.2321,0;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;.7321,-2.7321,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;1.2321,-1.866,0;-.634,-3.0981,0;-1.5,-2.5981,0;-.25,.433,0;1.3481,-3.6651,0;1.8481,-2.799,0;2.0311,-3.4821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;.4821,-3.1651,0;.116,-1.799,0;1.7321,-1.866,0;-.384,-3.5311,0;

Duplicates ChEBI29612;ChEBI32575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29612.sdf

Formula	C₈H₁₆O₄
MW	176.21
InChIKey	AJSDVNKVGFVAQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	-0.2778
PSA	66.76
MR	44.2166
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.63043
PM7_Total_Energy_ev	-2379.65796
PM7_Electronic_Energy_ev	-13529.35363
PM7_Dipole_Debye	4.23817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	0.702
PM7_COSMO_Area_square_ang	205.28
PM7_COSMO_Volue_cubic_ang	227.17
PM7_Electron_Affinity_ev	-0.702
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	1.9900700245700245
OPENEYE_Name	(3~{R},4~{S},5~{S})-4,5-dihydroxy-3-methoxy-3-methyl-hexanal
SMILES	C(=O)CC(C)(C(C(C)O)O)OC
Canonical_SMILES	C[C@@]([C@H]([C@@H](O)C)O)(OC)CC=O
InChI	1/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3
InChI_3D	1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9,10,11,12/rA:28cCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5s7;d1;s6;s7;s4s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;1.5981,-3.2321,0;-1.866,-1.2321,0;-2,-3.4641,0;-.5,-.866,0;.7321,-2.7321,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;1.2321,-1.866,0;-.634,-3.0981,0;-1.5,-2.5981,0;-.25,.433,0;1.3481,-3.6651,0;1.8481,-2.799,0;2.0311,-3.4821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;.4821,-3.1651,0;.116,-1.799,0;1.7321,-1.866,0;-.384,-3.5311,0;
Duplicates	ChEBI29612;ChEBI32575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29612.sdf