CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10366 (4723)

Formula C₇H₁₄O₄

MW 162.19

InChIKey GOYBREOSJSERKM-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 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 -0.98

logP -0.6679

PSA 66.76

MR 39.3716

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.64792

PM7_Total_Energy_ev -2229.74532

PM7_Electronic_Energy_ev -11677.94615

PM7_Dipole_Debye 5.9566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 0.717

PM7_COSMO_Area_square_ang 194.26

PM7_COSMO_Volue_cubic_ang 206.27

PM7_Electron_Affinity_ev -0.717

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 2.0072732601588044

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

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

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

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

InChI_3D 1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9,10,11/rA:25cCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;d1;s5;s7;s3s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s9;s10;/rC:;-2.5,-4.3301,0;-2.7321,-.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-.634,-3.5981,0;

Duplicates ChEBI10366;ChEBI10423;ChEBI30980;ChEBI33982

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10366.sdf

Formula	C₇H₁₄O₄
MW	162.19
InChIKey	GOYBREOSJSERKM-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	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	-0.98
logP	-0.6679
PSA	66.76
MR	39.3716
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.64792
PM7_Total_Energy_ev	-2229.74532
PM7_Electronic_Energy_ev	-11677.94615
PM7_Dipole_Debye	5.9566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	0.717
PM7_COSMO_Area_square_ang	194.26
PM7_COSMO_Volue_cubic_ang	206.27
PM7_Electron_Affinity_ev	-0.717
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	2.0072732601588044
OPENEYE_Name	(3~{S},4~{R},5~{R})-4,5-dihydroxy-3-methoxy-hexanal
SMILES	C(=O)CC(C(C(C)O)O)OC
Canonical_SMILES	CO[C@H]([C@@H]([C@H](O)C)O)CC=O
InChI	1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3
InChI_3D	1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9,10,11/rA:25cCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;d1;s5;s7;s3s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s9;s10;/rC:;-2.5,-4.3301,0;-2.7321,-.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-.634,-3.5981,0;
Duplicates	ChEBI10366;ChEBI10423;ChEBI30980;ChEBI33982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10366.sdf